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NCID-ZINC01602604

 MMsINC code: MMs02255417
Type: Neutral
Formula: C9H17NO4
SMILES:   O(C(=O)C(C(N)C(OCC)=O)C)CC
InChI:   InChI=1/C9H17NO4/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7H,4-5,10H2,1-3H3/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -0.83635  SlogP: 0.076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878416  Sterimol/B1: 2.80634  Sterimol/B2: 3.42945  Sterimol/B3: 3.4635
  Sterimol/B4: 5.57117  Sterimol/L: 14.752 
 
 Surface and Volume Properties
  Accessible surface: 448.035  Positive charged surface: 328.925  Negative charged surface: 119.11  Volume: 202.75
  Hydrophobic surface: 278.884  Hydrophilic surface: 169.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.