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OTAVA-ZINC01791598

 MMsINC code: MMs02563662
Type: Ionized
Formula: C26H30ClF3NO4+
SMILES:   Clc1ccc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(C[NH+](CC(C)C)CC(C)C)c(O
)cc3)cc1C
InChI:   InChI=1/C26H29ClF3NO4/c1-14(2)11-31(12-15(3)4)13-19-21(32)9-7-18-22(33)24(25(26(28,29)30)35-23(18)19)34-17-6-8-20(27)16(5)10-17/h6-10,14-15,32H,11-13H2,1-5H3/p+1

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Potential Energy
Epot(MMFF94)=81.7419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.976 g/mol  logS: -7.52369  SlogP: 6.16522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.228383  Sterimol/B1: 4.1784  Sterimol/B2: 4.7979  Sterimol/B3: 5.35354
  Sterimol/B4: 7.41061  Sterimol/L: 15.5591 
 
 Surface and Volume Properties
  Accessible surface: 725.275  Positive charged surface: 419.246  Negative charged surface: 306.028  Volume: 465.375
  Hydrophobic surface: 534.97  Hydrophilic surface: 190.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02563661
OTAVA-ZINC01791598