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BACHEM-ZINC02560913

MMsINC code: MMs00484017

Type: Neutral
Formula: C7H13NO3
SMILES:   OC(=O)C(NC=O)CCCC
InChI:   InChI=1/C7H13NO3/c1-2-3-4-6(7(10)11)8-5-9/h5-6H,2-4H2,1H3,(H,8,9)(H,10,11)/t6-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=11.3155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: -1.21465  SlogP: 0.3758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939484  Sterimol/B1: 2.77242  Sterimol/B2: 3.00374  Sterimol/B3: 4.25619
  Sterimol/B4: 4.41906  Sterimol/L: 11.183 
 
 Surface and Volume Properties
  Accessible surface: 362.973  Positive charged surface: 255.072  Negative charged surface: 107.901  Volume: 157.625
  Hydrophobic surface: 181.089  Hydrophilic surface: 181.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00484018
BACHEM-ZINC02560913