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ENAMINE-ZINC05627467

 MMsINC code: MMs01628606
Type: Neutral
Formula: C24H31NO6
SMILES:   O(C)c1cc(ccc1OC)C(=O)COC(=O)CNC(=O)CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C24H31NO6/c1-29-20-4-3-18(8-21(20)30-2)19(26)14-31-23(28)13-25-22(27)12-24-9-15-5-16(10-24)7-17(6-15)11-24/h3-4,8,15-17H,5-7,9-14H2,1-2H3,(H,25,27)/t15-,16+,17-,24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.513 g/mol  logS: -6.91128  SlogP: 3.1524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.019965  Sterimol/B1: 1.969  Sterimol/B2: 3.626  Sterimol/B3: 3.62754
  Sterimol/B4: 7.58909  Sterimol/L: 22.7865 
 
 Surface and Volume Properties
  Accessible surface: 736.706  Positive charged surface: 572.02  Negative charged surface: 164.686  Volume: 405.625
  Hydrophobic surface: 603.862  Hydrophilic surface: 132.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.