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ENAMINE-ZINC03486127

 MMsINC code: MMs01468488
Type: Neutral
Formula: C22H27NO4
SMILES:   O(C(C)C)c1ccc(cc1)C(OCC(=O)NC(CCc1ccccc1)C)=O
InChI:   InChI=1/C22H27NO4/c1-16(2)27-20-13-11-19(12-14-20)22(25)26-15-21(24)23-17(3)9-10-18-7-5-4-6-8-18/h4-8,11-14,16-17H,9-10,15H2,1-3H3,(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -5.00233  SlogP: 3.76807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046163  Sterimol/B1: 2.22235  Sterimol/B2: 4.5946  Sterimol/B3: 5.04466
  Sterimol/B4: 6.10533  Sterimol/L: 22.659 
 
 Surface and Volume Properties
  Accessible surface: 719.68  Positive charged surface: 455.422  Negative charged surface: 264.259  Volume: 377.5
  Hydrophobic surface: 576.424  Hydrophilic surface: 143.256
 
 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.