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NCID-ZINC01568936

MMsINC code: MMs02229657

Type: Neutral
Formula: C12H17NO2
SMILES:   O(C(=O)c1ccccc1N)CCCCC
InChI:   InChI=1/C12H17NO2/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8H,2-3,6,9,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.1647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -3.04691  SlogP: 2.6158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156939  Sterimol/B1: 2.46724  Sterimol/B2: 2.49848  Sterimol/B3: 4.06083
  Sterimol/B4: 4.60327  Sterimol/L: 15.9266 
 
 Surface and Volume Properties
  Accessible surface: 464.108  Positive charged surface: 328.923  Negative charged surface: 135.184  Volume: 216.375
  Hydrophobic surface: 361.517  Hydrophilic surface: 102.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.