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NCID-ZINC05121156

 MMsINC code: MMs02443372
Type: Neutral
Formula: C20H21NO3
SMILES:   O(C)c1cc2CC(C3C(c2cc1OC)CNC3=O)c1ccccc1
InChI:   InChI=1/C20H21NO3/c1-23-17-9-13-8-15(12-6-4-3-5-7-12)19-16(11-21-20(19)22)14(13)10-18(17)24-2/h3-7,9-10,15-16,19H,8,11H2,1-2H3,(H,21,22)/t15-,16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -3.67437  SlogP: 2.87327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740222  Sterimol/B1: 2.17317  Sterimol/B2: 3.73711  Sterimol/B3: 3.85085
  Sterimol/B4: 9.44805  Sterimol/L: 15.7354 
 
 Surface and Volume Properties
  Accessible surface: 563.452  Positive charged surface: 421.419  Negative charged surface: 142.033  Volume: 315.5
  Hydrophobic surface: 479.002  Hydrophilic surface: 84.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.