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NCID-ZINC01757433

 MMsINC code: MMs02365408
Type: Neutral
Formula: C7H11NO3
SMILES:   O=C1N(CCCO)C(=O)CC1
InChI:   InChI=1/C7H11NO3/c9-5-1-4-8-6(10)2-3-7(8)11/h9H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.1433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: 0.04366  SlogP: -0.4822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965437  Sterimol/B1: 2.60873  Sterimol/B2: 3.17102  Sterimol/B3: 3.22607
  Sterimol/B4: 4.76841  Sterimol/L: 11.193 
 
 Surface and Volume Properties
  Accessible surface: 347.327  Positive charged surface: 239.662  Negative charged surface: 107.665  Volume: 149.125
  Hydrophobic surface: 211.344  Hydrophilic surface: 135.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.