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NCID-ZINC01689860

 MMsINC code: MMs02322264
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-/m1/s1

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Potential Energy
Epot(MMFF94)=5.2816 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: 0.190407  Sterimol/B1: 2.69405  Sterimol/B2: 3.3463  Sterimol/B3: 3.82721
  Sterimol/B4: 4.90908  Sterimol/L: 11.1163 
 
 Surface and Volume Properties
  Accessible surface: 351.75  Positive charged surface: 237.791  Negative charged surface: 113.958  Volume: 162.875
  Hydrophobic surface: 202.925  Hydrophilic surface: 148.825
 
 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


MMs02322265
NCID-ZINC01689860