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IBS-ZINC02230999

 MMsINC code: MMs01810337
Type: Neutral
Formula: C22H23N3O6
SMILES:   O(C)c1c(OC)cc(cc1OC)C1N(CCO)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C22H23N3O6/c1-29-15-10-12(11-16(30-2)21(15)31-3)20-17-18(13-6-4-5-7-14(13)27)23-24-19(17)22(28)25(20)8-9-26/h4-7,10-11,20,26-27H,8-9H2,1-3H3,(H,23,24)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=166.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.441 g/mol  logS: -3.88611  SlogP: 2.4411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372949  Sterimol/B1: 2.19609  Sterimol/B2: 4.46368  Sterimol/B3: 7.51612
  Sterimol/B4: 8.90088  Sterimol/L: 12.7923 
 
 Surface and Volume Properties
  Accessible surface: 650.498  Positive charged surface: 499.523  Negative charged surface: 150.975  Volume: 388.5
  Hydrophobic surface: 464.461  Hydrophilic surface: 186.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: no related molecules available.