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PUBCHEM-ZINC01529613

 MMsINC code: MMs02812952
Type: Neutral
Formula: C6H11NO3
SMILES:   OC(=O)C(=O)CCCCN
InChI:   InChI=1/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.10545  SlogP: -0.2309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388132  Sterimol/B1: 2.4241  Sterimol/B2: 2.5191  Sterimol/B3: 2.91997
  Sterimol/B4: 3.6032  Sterimol/L: 12.937 
 
 Surface and Volume Properties
  Accessible surface: 344.653  Positive charged surface: 242.49  Negative charged surface: 102.162  Volume: 140
  Hydrophobic surface: 138.098  Hydrophilic surface: 206.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.