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NCID-ZINC05572858

 MMsINC code: MMs02476465
Type: Neutral
Formula: C7H15NO3
SMILES:   O(C(=O)C(C(O)C(N)C)C)C
InChI:   InChI=1/C7H15NO3/c1-4(7(10)11-3)6(9)5(2)8/h4-6,9H,8H2,1-3H3/t4-,5+,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.201 g/mol  logS: 0.10157  SlogP: -0.4964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155601  Sterimol/B1: 2.07005  Sterimol/B2: 3.30286  Sterimol/B3: 3.79479
  Sterimol/B4: 4.99959  Sterimol/L: 12.073 
 
 Surface and Volume Properties
  Accessible surface: 361.728  Positive charged surface: 276.919  Negative charged surface: 84.8091  Volume: 163.625
  Hydrophobic surface: 211.937  Hydrophilic surface: 149.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02476466
NCID-ZINC05572858