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ENAMINE-ZINC03357022

 MMsINC code: MMs01393376
Type: Neutral
Formula: C12H19NO4
SMILES:   O1CCN(CC1)C(=O)CC1(CCCC1)C(O)=O
InChI:   InChI=1/C12H19NO4/c14-10(13-5-7-17-8-6-13)9-12(11(15)16)3-1-2-4-12/h1-9H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=46.5643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.287 g/mol  logS: -1.04022  SlogP: 0.8803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179904  Sterimol/B1: 2.35568  Sterimol/B2: 3.61397  Sterimol/B3: 4.09509
  Sterimol/B4: 5.74056  Sterimol/L: 12.4636 
 
 Surface and Volume Properties
  Accessible surface: 449.05  Positive charged surface: 352.851  Negative charged surface: 96.1992  Volume: 230.875
  Hydrophobic surface: 347.583  Hydrophilic surface: 101.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01393377
ENAMINE-ZINC03357022