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PUBCHEM-ZINC05820477

 MMsINC code: MMs03399452
Type: Neutral
Formula: C21H36O4
SMILES:   OC(=O)C1CC(C=CC1CCCCCC)CCCCCCCC(O)=O
InChI:   InChI=1/C21H36O4/c1-2-3-4-9-12-18-15-14-17(16-19(18)21(24)25)11-8-6-5-7-10-13-20(22)23/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25)/t17-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.515 g/mol  logS: -5.89809  SlogP: 5.6652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369823  Sterimol/B1: 2.10675  Sterimol/B2: 3.48789  Sterimol/B3: 3.83204
  Sterimol/B4: 10.6263  Sterimol/L: 21.5263 
 
 Surface and Volume Properties
  Accessible surface: 725.794  Positive charged surface: 542.148  Negative charged surface: 183.647  Volume: 379.625
  Hydrophobic surface: 500.577  Hydrophilic surface: 225.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03399453
PUBCHEM-ZINC05820477