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NCID-ZINC01693398

 MMsINC code: MMs02324881
Type: Neutral
Formula: C9H17NO4
SMILES:   O(C(=O)CN(CC(OCC)=O)C)CC
InChI:   InChI=1/C9H17NO4/c1-4-13-8(11)6-10(3)7-9(12)14-5-2/h4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -0.95919  SlogP: 0.0444  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0387663  Sterimol/B1: 2.64035  Sterimol/B2: 2.90546  Sterimol/B3: 3.49183
  Sterimol/B4: 3.98967  Sterimol/L: 16.7685 
 
 Surface and Volume Properties
  Accessible surface: 458.25  Positive charged surface: 361.051  Negative charged surface: 97.1983  Volume: 202.375
  Hydrophobic surface: 339.965  Hydrophilic surface: 118.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.