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NCID-ZINC01721221

 MMsINC code: MMs02346074
Type: Neutral
Formula: C8H13NO3
SMILES:   O=C1N(CCCO)C(=O)CCC1
InChI:   InChI=1/C8H13NO3/c10-6-2-5-9-7(11)3-1-4-8(9)12/h10H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.32557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.15811  SlogP: -0.0921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089465  Sterimol/B1: 2.73984  Sterimol/B2: 3.05756  Sterimol/B3: 3.95084
  Sterimol/B4: 3.95183  Sterimol/L: 12.1836 
 
 Surface and Volume Properties
  Accessible surface: 364.332  Positive charged surface: 263.11  Negative charged surface: 101.222  Volume: 163
  Hydrophobic surface: 244.736  Hydrophilic surface: 119.596
 
 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.