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PUBCHEM-ZINC06403663

 MMsINC code: MMs03708261
Type: Neutral
Formula: C18H17NO3
SMILES:   O=C1c2c(n3c(CCCC3)c2C(OCC)=O)-c2c1cccc2
InChI:   InChI=1/C18H17NO3/c1-2-22-18(21)14-13-9-5-6-10-19(13)16-11-7-3-4-8-12(11)17(20)15(14)16/h3-4,7-8H,2,5-6,9-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -3.99387  SlogP: 3.47887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571453  Sterimol/B1: 2.12187  Sterimol/B2: 3.46463  Sterimol/B3: 4.77273
  Sterimol/B4: 8.15548  Sterimol/L: 14.9881 
 
 Surface and Volume Properties
  Accessible surface: 535.613  Positive charged surface: 341.776  Negative charged surface: 193.837  Volume: 286.75
  Hydrophobic surface: 423.518  Hydrophilic surface: 112.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.