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ASINEX-ZINC03843760

 MMsINC code: MMs00290461
Type: Neutral
Formula: C29H48O2
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24-,25-,26+,27-,28+,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.701 g/mol  logS: -10.955  SlogP: 7.9595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447613  Sterimol/B1: 2.8519  Sterimol/B2: 4.38403  Sterimol/B3: 4.59541
  Sterimol/B4: 4.73155  Sterimol/L: 22.7445 
 
 Surface and Volume Properties
  Accessible surface: 734.999  Positive charged surface: 539.334  Negative charged surface: 195.665  Volume: 473.875
  Hydrophobic surface: 603.252  Hydrophilic surface: 131.747
 
 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.