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IBS-ZINC04855837

 MMsINC code: MMs01901523
Type: Neutral
Formula: C22H21NO3
SMILES:   O1C2C(OCC1C(=O)NC(c1ccccc1)c1ccccc1)C=CC=C2
InChI:   InChI=1/C22H21NO3/c24-22(20-15-25-18-13-7-8-14-19(18)26-20)23-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18-21H,15H2,(H,23,24)/t18-,19-,20+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.414 g/mol  logS: -4.89351  SlogP: 3.2663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161312  Sterimol/B1: 2.29883  Sterimol/B2: 3.68732  Sterimol/B3: 4.45457
  Sterimol/B4: 9.35006  Sterimol/L: 14.5199 
 
 Surface and Volume Properties
  Accessible surface: 612.256  Positive charged surface: 354.271  Negative charged surface: 257.984  Volume: 343.75
  Hydrophobic surface: 535.591  Hydrophilic surface: 76.665
 
 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.