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NCID-ZINC01764813

 MMsINC code: MMs02369198
Type: Neutral
Formula: C11H16O4
SMILES:   O1C(C(CC1=O)C(O)=O)C1CCCCC1
InChI:   InChI=1/C11H16O4/c12-9-6-8(11(13)14)10(15-9)7-4-2-1-3-5-7/h7-8,10H,1-6H2,(H,13,14)/t8-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=34.3557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.245 g/mol  logS: -1.95616  SlogP: 1.583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140541  Sterimol/B1: 3.13519  Sterimol/B2: 3.42611  Sterimol/B3: 4.20494
  Sterimol/B4: 4.83145  Sterimol/L: 11.2957 
 
 Surface and Volume Properties
  Accessible surface: 392.688  Positive charged surface: 267.332  Negative charged surface: 125.356  Volume: 197.625
  Hydrophobic surface: 255.65  Hydrophilic surface: 137.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02369199
NCID-ZINC01764813