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ENAMINE-ZINC05020681

 MMsINC code: MMs01576438
Type: Neutral
Formula: C24H27NO5
SMILES:   O=C1N(CCCC(OCC(=O)C23CC4CC(C2)CC(C3)C4)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C24H27NO5/c26-20(24-11-15-8-16(12-24)10-17(9-15)13-24)14-30-21(27)6-3-7-25-22(28)18-4-1-2-5-19(18)23(25)29/h1-2,4-5,15-17H,3,6-14H2/t15-,16+,17-,24-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -6.15581  SlogP: 3.3915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0437695  Sterimol/B1: 2.71528  Sterimol/B2: 3.30763  Sterimol/B3: 4.68786
  Sterimol/B4: 5.68765  Sterimol/L: 20.9732 
 
 Surface and Volume Properties
  Accessible surface: 685.519  Positive charged surface: 453.388  Negative charged surface: 232.132  Volume: 386
  Hydrophobic surface: 541.749  Hydrophilic surface: 143.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.