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ENAMINE-ZINC06049480

MMsINC code: MMs01651208

Type: Neutral
Formula: C22H25NO4
SMILES:   O(c1ccccc1C(OCC(=O)NC1CCCCC1C)=O)c1ccccc1
InChI:   InChI=1/C22H25NO4/c1-16-9-5-7-13-19(16)23-21(24)15-26-22(25)18-12-6-8-14-20(18)27-17-10-3-2-4-11-17/h2-4,6,8,10-12,14,16,19H,5,7,9,13,15H2,1H3,(H,23,24)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.4495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -5.3948  SlogP: 4.3306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614717  Sterimol/B1: 2.08378  Sterimol/B2: 3.53833  Sterimol/B3: 6.60296
  Sterimol/B4: 6.80599  Sterimol/L: 19.2155 
 
 Surface and Volume Properties
  Accessible surface: 667.62  Positive charged surface: 434.394  Negative charged surface: 233.226  Volume: 364.5
  Hydrophobic surface: 583.783  Hydrophilic surface: 83.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.