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OAKWOOD-ZINC02576108

 MMsINC code: MMs02546707
Type: Neutral
Formula: C7H11NO3
SMILES:   OC(=O)C1CCN(CC1)C=O
InChI:   InChI=1/C7H11NO3/c9-5-8-3-1-6(2-4-8)7(10)11/h5-6H,1-4H2,(H,10,11)

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Potential Energy
Epot(MMFF94)=-0.472628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: 0.1419  SlogP: -0.0606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137772  Sterimol/B1: 2.40531  Sterimol/B2: 2.62997  Sterimol/B3: 3.15693
  Sterimol/B4: 4.97881  Sterimol/L: 10.7111 
 
 Surface and Volume Properties
  Accessible surface: 329.361  Positive charged surface: 241.855  Negative charged surface: 87.5062  Volume: 146.75
  Hydrophobic surface: 178.808  Hydrophilic surface: 150.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02546708
OAKWOOD-ZINC02576108