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IFLAB-ZINC04339665

 MMsINC code: MMs02043914
Type: Neutral
Formula: C23H25NO4
SMILES:   O\1c2c(ccc(O)c2CN2CC(CCC2)C)C(=O)/C/1=C\c1cc(OC)ccc1
InChI:   InChI=1/C23H25NO4/c1-15-5-4-10-24(13-15)14-19-20(25)9-8-18-22(26)21(28-23(18)19)12-16-6-3-7-17(11-16)27-2/h3,6-9,11-12,15,25H,4-5,10,13-14H2,1-2H3/b21-12-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.65 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: 0.110191  Sterimol/B1: 2.08994  Sterimol/B2: 3.36447  Sterimol/B3: 4.16837
  Sterimol/B4: 11.219  Sterimol/L: 14.3535 
 
 Surface and Volume Properties
  Accessible surface: 624.941  Positive charged surface: 435.757  Negative charged surface: 189.184  Volume: 372.625
  Hydrophobic surface: 512.532  Hydrophilic surface: 112.409
 
 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


MMs02043915
IFLAB-ZINC04339665