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ASINEX-ZINC04952089

MMsINC code: MMs00411710

Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)c1ccccc1C(=O)NCCCCC
InChI:   InChI=1/C13H17NO3/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(16)17/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.3656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -3.05983  SlogP: 2.3048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333813  Sterimol/B1: 2.96313  Sterimol/B2: 3.54404  Sterimol/B3: 4.85667
  Sterimol/B4: 4.97738  Sterimol/L: 15.8509 
 
 Surface and Volume Properties
  Accessible surface: 497.463  Positive charged surface: 334.84  Negative charged surface: 162.624  Volume: 236.25
  Hydrophobic surface: 351.607  Hydrophilic surface: 145.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00411711
ASINEX-ZINC04952089