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NCID-ZINC01664429

 MMsINC code: MMs02300680
Type: Neutral
Formula: C9H12O4
SMILES:   OC(=O)C(CC(O)=O)C1CCC=C1
InChI:   InChI=1/C9H12O4/c10-8(11)5-7(9(12)13)6-3-1-2-4-6/h1,3,6-7H,2,4-5H2,(H,10,11)(H,12,13)/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -0.34235  SlogP: 1.1281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889047  Sterimol/B1: 2.71349  Sterimol/B2: 3.21949  Sterimol/B3: 3.89933
  Sterimol/B4: 4.10642  Sterimol/L: 11.2487 
 
 Surface and Volume Properties
  Accessible surface: 363.686  Positive charged surface: 239.973  Negative charged surface: 123.712  Volume: 168.125
  Hydrophobic surface: 171.999  Hydrophilic surface: 191.687
 
 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


MMs02300681
NCID-ZINC01664429