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NCID-ZINC04742580

 MMsINC code: MMs02399140
Type: Neutral
Formula: C9H12O4
SMILES:   O1C2C(CCCC2)C(C(O)=O)C1=O
InChI:   InChI=1/C9H12O4/c10-8(11)7-5-3-1-2-4-6(5)13-9(7)12/h5-7H,1-4H2,(H,10,11)/t5-,6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=9.72964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -1.24557  SlogP: 0.8028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194507  Sterimol/B1: 2.44178  Sterimol/B2: 2.88427  Sterimol/B3: 3.64591
  Sterimol/B4: 5.5786  Sterimol/L: 9.69195 
 
 Surface and Volume Properties
  Accessible surface: 349.566  Positive charged surface: 229.221  Negative charged surface: 120.345  Volume: 162.5
  Hydrophobic surface: 200.404  Hydrophilic surface: 149.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02399141
NCID-ZINC04742580