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PUBCHEM-ZINC05967242

 MMsINC code: MMs03467031
Type: Neutral
Formula: C7H11NO3
SMILES:   O=C1N(C)C(CC1)CC(O)=O
InChI:   InChI=1/C7H11NO3/c1-8-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,10,11)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.23523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: 0.23259  SlogP: 0.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178451  Sterimol/B1: 2.24483  Sterimol/B2: 2.97238  Sterimol/B3: 3.08295
  Sterimol/B4: 5.96905  Sterimol/L: 10.5063 
 
 Surface and Volume Properties
  Accessible surface: 338.199  Positive charged surface: 237.215  Negative charged surface: 100.984  Volume: 148.5
  Hydrophobic surface: 199.88  Hydrophilic surface: 138.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03467032
PUBCHEM-ZINC05967242