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ACROSORGANICS-ZINC04282193

 MMsINC code: MMs00017820
Type: Neutral
Formula: C18H25NO13
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1CO)Oc1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=172.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.392 g/mol  logS: -1.29477  SlogP: -3.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165669  Sterimol/B1: 3.20132  Sterimol/B2: 4.67031  Sterimol/B3: 5.60153
  Sterimol/B4: 6.53691  Sterimol/L: 16.5769 
 
 Surface and Volume Properties
  Accessible surface: 666.977  Positive charged surface: 433.822  Negative charged surface: 233.155  Volume: 378.125
  Hydrophobic surface: 286.545  Hydrophilic surface: 380.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.