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CHEMDIV-ZINC04910944

 MMsINC code: MMs00964574
Type: Neutral
Formula: C25H31NO3
SMILES:   O(C(=O)c1[nH]c2c(c1C)C(=O)CC(C2)c1ccc(cc1)C(C)(C)C)C1CCCC1
InChI:   InChI=1/C25H31NO3/c1-15-22-20(26-23(15)24(28)29-19-7-5-6-8-19)13-17(14-21(22)27)16-9-11-18(12-10-16)25(2,3)4/h9-12,17,19,26H,5-8,13-14H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.527 g/mol  logS: -5.72627  SlogP: 5.63269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387139  Sterimol/B1: 2.33609  Sterimol/B2: 3.64062  Sterimol/B3: 3.93485
  Sterimol/B4: 8.66352  Sterimol/L: 20.9277 
 
 Surface and Volume Properties
  Accessible surface: 706.522  Positive charged surface: 482.429  Negative charged surface: 224.094  Volume: 404.125
  Hydrophobic surface: 560.137  Hydrophilic surface: 146.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.