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ENAMINE-ZINC03438741

 MMsINC code: MMs01442581
Type: Neutral
Formula: C23H21NO4
SMILES:   Oc1c2c(ccc1C(OCC(=O)NC1CCCc3c1cccc3)=O)cccc2
InChI:   InChI=1/C23H21NO4/c25-21(24-20-11-5-8-15-6-1-3-9-17(15)20)14-28-23(27)19-13-12-16-7-2-4-10-18(16)22(19)26/h1-4,6-7,9-10,12-13,20,26H,5,8,11,14H2,(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.424 g/mol  logS: -6.12387  SlogP: 3.99147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455518  Sterimol/B1: 3.01759  Sterimol/B2: 4.28511  Sterimol/B3: 4.4493
  Sterimol/B4: 5.08045  Sterimol/L: 19.6437 
 
 Surface and Volume Properties
  Accessible surface: 650.057  Positive charged surface: 392.235  Negative charged surface: 246.751  Volume: 356.875
  Hydrophobic surface: 542.159  Hydrophilic surface: 107.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.