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NCID-ZINC01872942

 MMsINC code: MMs02376890
Type: Neutral
Formula: C14H22O4
SMILES:   OC(=O)C1(CC2C(C1)CC(CC2C)(C)C)C(O)=O
InChI:   InChI=1/C14H22O4/c1-8-4-13(2,3)5-9-6-14(11(15)16,12(17)18)7-10(8)9/h8-10H,4-7H2,1-3H3,(H,15,16)(H,17,18)/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.326 g/mol  logS: -4.30058  SlogP: 2.6243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280282  Sterimol/B1: 1.969  Sterimol/B2: 3.73853  Sterimol/B3: 4.26045
  Sterimol/B4: 6.70981  Sterimol/L: 11.8971 
 
 Surface and Volume Properties
  Accessible surface: 442.988  Positive charged surface: 303.046  Negative charged surface: 139.942  Volume: 246.5
  Hydrophobic surface: 239.157  Hydrophilic surface: 203.831
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02376891
NCID-ZINC01872942