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MAYBRIDGE-ZINC00173589

 MMsINC code: MMs02147186
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6154 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: 0.438738  Sterimol/B1: 2.65762  Sterimol/B2: 3.54675  Sterimol/B3: 3.65864
  Sterimol/B4: 5.42845  Sterimol/L: 9.73583 
 
 Surface and Volume Properties
  Accessible surface: 332.785  Positive charged surface: 247.761  Negative charged surface: 85.0234  Volume: 160.75
  Hydrophobic surface: 207.435  Hydrophilic surface: 125.35
 
 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


MMs02147187
MAYBRIDGE-ZINC00173589