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CHEMDIV-ZINC06751381

 MMsINC code: MMs01014345
Type: Neutral
Formula: C25H33NO4
SMILES:   O1c2c(c3c(oc(C(=O)N4CC(CC(C4)C)C)c3C)cc2)C(O)CC12CCCCC2
InChI:   InChI=1/C25H33NO4/c1-15-11-16(2)14-26(13-15)24(28)23-17(3)21-19(29-23)7-8-20-22(21)18(27)12-25(30-20)9-5-4-6-10-25/h7-8,15-16,18,27H,4-6,9-14H2,1-3H3/t15-,16+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.542 g/mol  logS: -5.98458  SlogP: 5.47362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045098  Sterimol/B1: 2.01367  Sterimol/B2: 3.62738  Sterimol/B3: 4.41251
  Sterimol/B4: 7.51963  Sterimol/L: 19.3061 
 
 Surface and Volume Properties
  Accessible surface: 665.622  Positive charged surface: 501.204  Negative charged surface: 159.737  Volume: 407.25
  Hydrophobic surface: 568.628  Hydrophilic surface: 96.994
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.