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ENAMINE-ZINC07191813

 MMsINC code: MMs01724271
Type: Neutral
Formula: C22H27NO5
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)C(=O)NC(C(CC)C)C(OC)=O
InChI:   InChI=1/C22H27NO5/c1-5-15(2)20(22(25)27-4)23-21(24)17-11-12-18(19(13-17)26-3)28-14-16-9-7-6-8-10-16/h6-13,15,20H,5,14H2,1-4H3,(H,23,24)/t15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.46 g/mol  logS: -5.05381  SlogP: 3.8581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659848  Sterimol/B1: 3.56156  Sterimol/B2: 3.84343  Sterimol/B3: 4.38435
  Sterimol/B4: 7.70736  Sterimol/L: 19.9073 
 
 Surface and Volume Properties
  Accessible surface: 700.971  Positive charged surface: 487.311  Negative charged surface: 213.66  Volume: 381.25
  Hydrophobic surface: 599.11  Hydrophilic surface: 101.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.