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IBS-ZINC02107240

 MMsINC code: MMs01786666
Type: Neutral
Formula: C24H32NO6+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(O)CCc1cc(OC)c(O)cc1)c2OC
InChI:   InChI=1/C24H31NO6/c1-25(2)10-9-16-12-21-23(31-14-30-21)24(29-4)22(16)18(25)13-17(26)7-5-15-6-8-19(27)20(11-15)28-3/h6,8,11-12,17-18,26H,5,7,9-10,13-14H2,1-4H3/p+1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.521 g/mol  logS: -3.0341  SlogP: 3.29094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149965  Sterimol/B1: 2.47311  Sterimol/B2: 3.50766  Sterimol/B3: 5.76221
  Sterimol/B4: 9.26853  Sterimol/L: 15.9224 
 
 Surface and Volume Properties
  Accessible surface: 678.978  Positive charged surface: 546.449  Negative charged surface: 132.529  Volume: 408.25
  Hydrophobic surface: 526.267  Hydrophilic surface: 152.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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: no related molecules available.