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NCID-ZINC04778009

 MMsINC code: MMs02405218
Type: Neutral
Formula: C7H11NO3
SMILES:   O=C1N(CCC1)C(OCC)=O
InChI:   InChI=1/C7H11NO3/c1-2-11-7(10)8-5-3-4-6(8)9/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.88346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -0.68099  SlogP: 0.7653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493692  Sterimol/B1: 2.6724  Sterimol/B2: 2.79637  Sterimol/B3: 3.08327
  Sterimol/B4: 4.30598  Sterimol/L: 11.9207 
 
 Surface and Volume Properties
  Accessible surface: 354.615  Positive charged surface: 257.81  Negative charged surface: 96.8051  Volume: 149.25
  Hydrophobic surface: 251.848  Hydrophilic surface: 102.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.