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NCID-ZINC04972795

 MMsINC code: MMs02421555
Type: Neutral
Formula: C30H46O2
SMILES:   O(C(=O)C)C1CC2=CC=C3C4CCC(C(\C=C/C(C(C)C)C)C)C4(CCC3C2(CC1)C
)C
InChI:   InChI=1/C30H46O2/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/h8-11,19-21,24,26-28H,12-18H2,1-7H3/b9-8-/t20-,21+,24-,26-,27-,28+,29-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.696 g/mol  logS: -10.2234  SlogP: 7.9016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12364  Sterimol/B1: 2.18438  Sterimol/B2: 3.33898  Sterimol/B3: 5.03363
  Sterimol/B4: 9.3762  Sterimol/L: 17.9162 
 
 Surface and Volume Properties
  Accessible surface: 711.044  Positive charged surface: 497.002  Negative charged surface: 214.042  Volume: 476.125
  Hydrophobic surface: 568.831  Hydrophilic surface: 142.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.