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APOLLO-ZINC02154645

 MMsINC code: MMs00050666
Type: Neutral
Formula: C9H17NO4
SMILES:   O(C(=O)C(N(C)C)C(OCC)=O)CC
InChI:   InChI=1/C9H17NO4/c1-5-13-8(11)7(10(3)4)9(12)14-6-2/h7H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -0.95919  SlogP: 0.0428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101903  Sterimol/B1: 2.55191  Sterimol/B2: 2.5628  Sterimol/B3: 3.59214
  Sterimol/B4: 8.12992  Sterimol/L: 11.3254 
 
 Surface and Volume Properties
  Accessible surface: 450.784  Positive charged surface: 353.943  Negative charged surface: 96.8411  Volume: 202.75
  Hydrophobic surface: 348.138  Hydrophilic surface: 102.646
 
 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.