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NIH-ZINC06492477

 MMsINC code: MMs02537357
Type: Ionized
Formula: C27H32NO7+
SMILES:   O1c2c(ccc(O)c2C[NH+]2CCCCC2C)C(=O)C(c2cc(OC)c(OC)cc2)=C1C(OC
C)=O
InChI:   InChI=1/C27H31NO7/c1-5-34-27(31)26-23(17-9-12-21(32-3)22(14-17)33-4)24(30)18-10-11-20(29)19(25(18)35-26)15-28-13-7-6-8-16(28)2/h9-12,14,16,29H,5-8,13,15H2,1-4H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.553 g/mol  logS: -5.96069  SlogP: 3.1826  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125039  Sterimol/B1: 2.54552  Sterimol/B2: 3.72845  Sterimol/B3: 5.29362
  Sterimol/B4: 11.111  Sterimol/L: 17.3636 
 
 Surface and Volume Properties
  Accessible surface: 743.933  Positive charged surface: 568.244  Negative charged surface: 175.689  Volume: 465.375
  Hydrophobic surface: 594.291  Hydrophilic surface: 149.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02537356
NIH-ZINC06492477