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ENAMINE-ZINC04562793

 MMsINC code: MMs01547355
Type: Neutral
Formula: C23H27NO4
SMILES:   Oc1ccc(cc1)-c1ccc(cc1)C(OC(C(=O)N1C(CCCC1C)C)C)=O
InChI:   InChI=1/C23H27NO4/c1-15-5-4-6-16(2)24(15)22(26)17(3)28-23(27)20-9-7-18(8-10-20)19-11-13-21(25)14-12-19/h7-17,25H,4-6H2,1-3H3/t15-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=230.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.472 g/mol  logS: -5.6334  SlogP: 4.394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269894  Sterimol/B1: 2.37839  Sterimol/B2: 3.52657  Sterimol/B3: 3.93606
  Sterimol/B4: 7.2748  Sterimol/L: 20.8536 
 
 Surface and Volume Properties
  Accessible surface: 654.736  Positive charged surface: 398.2  Negative charged surface: 244.321  Volume: 373.375
  Hydrophobic surface: 510.77  Hydrophilic surface: 143.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.