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NCID-ZINC04802338

 MMsINC code: MMs02407462
Type: Neutral
Formula: C11H16O4
SMILES:   O(C(=O)C1CC=CCC1C(O)=O)CCC
InChI:   InChI=1/C11H16O4/c1-2-7-15-11(14)9-6-4-3-5-8(9)10(12)13/h3-4,8-9H,2,5-7H2,1H3,(H,12,13)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=14.5807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.245 g/mol  logS: -0.45499  SlogP: 1.6066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896674  Sterimol/B1: 3.17967  Sterimol/B2: 3.55537  Sterimol/B3: 3.90787
  Sterimol/B4: 4.43591  Sterimol/L: 13.6165 
 
 Surface and Volume Properties
  Accessible surface: 431.182  Positive charged surface: 314.739  Negative charged surface: 116.443  Volume: 204
  Hydrophobic surface: 291.449  Hydrophilic surface: 139.733
 
 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


MMs02407463
NCID-ZINC04802338