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PUBCHEM-ZINC02049044

 MMsINC code: MMs02866015
Type: Neutral
Formula: C23H36O2
SMILES:   O(C(C)C1CCC2C3C(CCC12C)C1(C(CC3)CC=CC1)C)C(=O)C
InChI:   InChI=1/C23H36O2/c1-15(25-16(2)24)19-10-11-20-18-9-8-17-7-5-6-13-22(17,3)21(18)12-14-23(19,20)4/h5-6,15,17-21H,7-14H2,1-4H3/t15-,17+,18-,19-,20-,21-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.539 g/mol  logS: -7.73507  SlogP: 5.763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131764  Sterimol/B1: 3.14162  Sterimol/B2: 4.19201  Sterimol/B3: 4.96037
  Sterimol/B4: 6.43452  Sterimol/L: 14.9325 
 
 Surface and Volume Properties
  Accessible surface: 569.898  Positive charged surface: 403.813  Negative charged surface: 166.085  Volume: 368.125
  Hydrophobic surface: 462.306  Hydrophilic surface: 107.592
 
 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.