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NCID-ZINC04917043

 MMsINC code: MMs02415991
Type: Neutral
Formula: C30H48O2
SMILES:   O(C(=O)C)C1CC2CC=C3C4CCC(C(\C=C/C(C(C)C)C)C)C4(CCC3C2(CC1)C)
C
InChI:   InChI=1/C30H48O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-9,11,19-21,23-24,26-28H,10,12-18H2,1-7H3/b9-8-/t20-,21-,23+,24+,26+,27+,28-,29+,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.712 g/mol  logS: -10.6194  SlogP: 7.9815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116254  Sterimol/B1: 3.36883  Sterimol/B2: 3.98746  Sterimol/B3: 4.61857
  Sterimol/B4: 8.55669  Sterimol/L: 17.5045 
 
 Surface and Volume Properties
  Accessible surface: 711.019  Positive charged surface: 517.195  Negative charged surface: 193.824  Volume: 478.875
  Hydrophobic surface: 570.063  Hydrophilic surface: 140.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.