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CHEMDIV-ZINC00197319

MMsINC code: MMs00838017

Type: Neutral
Formula: C20H27NO3
SMILES:   O(C(=O)C(C(=O)N1CCCc2c1cccc2)C1CCCCC1)CC
InChI:   InChI=1/C20H27NO3/c1-2-24-20(23)18(16-10-4-3-5-11-16)19(22)21-14-8-12-15-9-6-7-13-17(15)21/h6-7,9,13,16,18H,2-5,8,10-12,14H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.44 g/mol  logS: -5.15975  SlogP: 3.72537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128177  Sterimol/B1: 2.39731  Sterimol/B2: 3.36685  Sterimol/B3: 4.44923
  Sterimol/B4: 9.52923  Sterimol/L: 14.4961 
 
 Surface and Volume Properties
  Accessible surface: 585.601  Positive charged surface: 415.486  Negative charged surface: 170.115  Volume: 333.75
  Hydrophobic surface: 531.621  Hydrophilic surface: 53.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.