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ENAMINE-ZINC03275235

 MMsINC code: MMs01344878
Type: Neutral
Formula: C22H21NO4
SMILES:   O1CCCC1CNC(=O)COC(=O)c1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C22H21NO4/c24-20(23-13-17-8-5-11-26-17)14-27-22(25)21-18-9-3-1-6-15(18)12-16-7-2-4-10-19(16)21/h1-4,6-7,9-10,12,17H,5,8,11,13-14H2,(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.413 g/mol  logS: -6.38996  SlogP: 3.445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037119  Sterimol/B1: 2.45628  Sterimol/B2: 3.15828  Sterimol/B3: 4.45481
  Sterimol/B4: 9.73547  Sterimol/L: 18.3263 
 
 Surface and Volume Properties
  Accessible surface: 659.262  Positive charged surface: 394.292  Negative charged surface: 242.827  Volume: 351
  Hydrophobic surface: 569.389  Hydrophilic surface: 89.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.