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ENAMINE-ZINC04890380

 MMsINC code: MMs01562029
Type: Neutral
Formula: C23H27NO4
SMILES:   O=C1N(CCC1)c1ccc(cc1)C(OCC(=O)C12CC3CC(C1)CC(C2)C3)=O
InChI:   InChI=1/C23H27NO4/c25-20(23-11-15-8-16(12-23)10-17(9-15)13-23)14-28-22(27)18-3-5-19(6-4-18)24-7-1-2-21(24)26/h3-6,15-17H,1-2,7-14H2/t15-,16+,17-,23-

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Potential Energy
Epot(MMFF94)=91.4924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.472 g/mol  logS: -5.82446  SlogP: 3.7557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0305312  Sterimol/B1: 2.52536  Sterimol/B2: 3.53182  Sterimol/B3: 3.77809
  Sterimol/B4: 6.02822  Sterimol/L: 20.111 
 
 Surface and Volume Properties
  Accessible surface: 633.984  Positive charged surface: 444.861  Negative charged surface: 189.123  Volume: 367.375
  Hydrophobic surface: 535.925  Hydrophilic surface: 98.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.