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ENAMINE-ZINC04580022

 MMsINC code: MMs01548578
Type: Neutral
Formula: C23H27NO4
SMILES:   O1c2cc(OCC(=O)NC(C)C34CC5CC(C3)CC(C4)C5)ccc2C=CC1=O
InChI:   InChI=1/C23H27NO4/c1-14(23-10-15-6-16(11-23)8-17(7-15)12-23)24-21(25)13-27-19-4-2-18-3-5-22(26)28-20(18)9-19/h2-5,9,14-17H,6-8,10-13H2,1H3,(H,24,25)/t14-,15-,16+,17-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.472 g/mol  logS: -7.03888  SlogP: 3.7187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477376  Sterimol/B1: 2.15715  Sterimol/B2: 2.41537  Sterimol/B3: 5.20203
  Sterimol/B4: 6.78189  Sterimol/L: 19.6248 
 
 Surface and Volume Properties
  Accessible surface: 633.045  Positive charged surface: 418.519  Negative charged surface: 214.525  Volume: 364.125
  Hydrophobic surface: 504.872  Hydrophilic surface: 128.173
 
 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.