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MAYBRIDGE-ZINC00173588

 MMsINC code: MMs02147184
Type: Neutral
Formula: C9H14O3
SMILES:   OC1C2CCC(CC2C(O)=O)C1
InChI:   InChI=1/C9H14O3/c10-8-4-5-1-2-6(8)7(3-5)9(11)12/h5-8,10H,1-4H2,(H,11,12)/t5-,6+,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.208 g/mol  logS: -0.71119  SlogP: 0.8681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.446177  Sterimol/B1: 2.15128  Sterimol/B2: 3.54342  Sterimol/B3: 3.58755
  Sterimol/B4: 5.7546  Sterimol/L: 9.71041 
 
 Surface and Volume Properties
  Accessible surface: 333.797  Positive charged surface: 249.179  Negative charged surface: 84.6181  Volume: 160.875
  Hydrophobic surface: 207.492  Hydrophilic surface: 126.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02147185
MAYBRIDGE-ZINC00173588