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NCID-ZINC05046237

 MMsINC code: MMs02431711
Type: Neutral
Formula: C9H14O3
SMILES:   OC1CC2CCC1(C)C2C(O)=O
InChI:   InChI=1/C9H14O3/c1-9-3-2-5(4-6(9)10)7(9)8(11)12/h5-7,10H,2-4H2,1H3,(H,11,12)/t5-,6-,7+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1142 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: 0.467968  Sterimol/B1: 1.969  Sterimol/B2: 3.48717  Sterimol/B3: 3.61511
  Sterimol/B4: 6.02473  Sterimol/L: 9.75795 
 
 Surface and Volume Properties
  Accessible surface: 340.896  Positive charged surface: 244.81  Negative charged surface: 96.0858  Volume: 164.75
  Hydrophobic surface: 204.971  Hydrophilic surface: 135.925
 
 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


MMs02431712
NCID-ZINC05046237