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NCID-ZINC01707805

 MMsINC code: MMs02335910
Type: Neutral
Formula: C8H12O4
SMILES:   OC(=O)CC1CCC1CC(O)=O
InChI:   InChI=1/C8H12O4/c9-7(10)3-5-1-2-6(5)4-8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.04576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -0.678  SlogP: 0.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110047  Sterimol/B1: 2.09033  Sterimol/B2: 2.94775  Sterimol/B3: 3.0524
  Sterimol/B4: 4.85947  Sterimol/L: 12.4577 
 
 Surface and Volume Properties
  Accessible surface: 363.896  Positive charged surface: 153.84  Negative charged surface: 103.053  Volume: 161
  Hydrophobic surface: 174.653  Hydrophilic surface: 189.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02335911
NCID-ZINC01707805