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NCID-ZINC01707803

 MMsINC code: MMs02335906
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+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1202 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: 0.112254  Sterimol/B1: 2.35226  Sterimol/B2: 3.04808  Sterimol/B3: 3.26198
  Sterimol/B4: 5.27869  Sterimol/L: 11.8611 
 
 Surface and Volume Properties
  Accessible surface: 358.024  Positive charged surface: 140.173  Negative charged surface: 100.65  Volume: 157.75
  Hydrophobic surface: 169.002  Hydrophilic surface: 189.022
 
 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


MMs02335907
NCID-ZINC01707803