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NCID-ZINC02048576

 MMsINC code: MMs02380075
Type: Neutral
Formula: C9H12O4
SMILES:   OC(=O)C1(CCCC=C1C(O)=O)C
InChI:   InChI=1/C9H12O4/c1-9(8(12)13)5-3-2-4-6(9)7(10)11/h4H,2-3,5H2,1H3,(H,10,11)(H,12,13)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=19.4241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -1.11708  SlogP: 1.2722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298314  Sterimol/B1: 2.08745  Sterimol/B2: 2.56804  Sterimol/B3: 5.04759
  Sterimol/B4: 5.50113  Sterimol/L: 9.32082 
 
 Surface and Volume Properties
  Accessible surface: 350.795  Positive charged surface: 218.403  Negative charged surface: 132.392  Volume: 167.75
  Hydrophobic surface: 171.651  Hydrophilic surface: 179.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02380076
NCID-ZINC02048576