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IFLAB-ZINC04339644

 MMsINC code: MMs02043890
Type: Neutral
Formula: C23H25NO4
SMILES:   O\1c2c(ccc(O)c2CN2CC(CCC2)C)C(=O)/C/1=C\c1ccccc1OC
InChI:   InChI=1/C23H25NO4/c1-15-6-5-11-24(13-15)14-18-19(25)10-9-17-22(26)21(28-23(17)18)12-16-7-3-4-8-20(16)27-2/h3-4,7-10,12,15,25H,5-6,11,13-14H2,1-2H3/b21-12-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -5.06429  SlogP: 4.5153  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0678369  Sterimol/B1: 2.07973  Sterimol/B2: 3.66047  Sterimol/B3: 3.67417
  Sterimol/B4: 10.7638  Sterimol/L: 15.9906 
 
 Surface and Volume Properties
  Accessible surface: 638.668  Positive charged surface: 447.117  Negative charged surface: 191.551  Volume: 372.625
  Hydrophobic surface: 525.725  Hydrophilic surface: 112.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02043891
IFLAB-ZINC04339644