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IFLAB-ZINC04339656

 MMsINC code: MMs02043904
Type: Neutral
Formula: C24H25NO5
SMILES:   O\1c2c(ccc(O)c2CN2CC(CCC2)C)C(=O)/C/1=C\c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C24H25NO5/c1-15-4-3-11-25(13-15)14-19-20(26)10-9-18-22(27)21(30-23(18)19)12-16-5-7-17(8-6-16)24(28)29-2/h5-10,12,15,26H,3-4,11,13-14H2,1-2H3/b21-12-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -5.39564  SlogP: 4.2933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118154  Sterimol/B1: 2.16309  Sterimol/B2: 4.02351  Sterimol/B3: 4.24915
  Sterimol/B4: 11.9249  Sterimol/L: 15.5864 
 
 Surface and Volume Properties
  Accessible surface: 669.942  Positive charged surface: 454.126  Negative charged surface: 215.815  Volume: 393
  Hydrophobic surface: 514.776  Hydrophilic surface: 155.166
 
 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


MMs02043905
IFLAB-ZINC04339656