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NCID-ZINC05029925

 MMsINC code: MMs02430367
Type: Neutral
Formula: C9H12O3
SMILES:   O=C1CC(=CCCCC1)C(O)=O
InChI:   InChI=1/C9H12O3/c10-8-5-3-1-2-4-7(6-8)9(11)12/h4H,1-3,5-6H2,(H,11,12)/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -1.25818  SlogP: 1.5306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239162  Sterimol/B1: 2.65986  Sterimol/B2: 3.14454  Sterimol/B3: 4.05083
  Sterimol/B4: 4.82166  Sterimol/L: 9.97898 
 
 Surface and Volume Properties
  Accessible surface: 341.516  Positive charged surface: 220.534  Negative charged surface: 120.983  Volume: 158.25
  Hydrophobic surface: 203.131  Hydrophilic surface: 138.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02430368
NCID-ZINC05029925