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COMGENEX-ZINC06771039

 MMsINC code: MMs01204007
Type: Ionized
Formula: C19H30FN2O5+
SMILES:   Fc1ccc(cc1)COC1(CC(OC)C(O)C(O)C1)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C19H29FN2O5/c1-22(2)9-8-21-18(25)19(10-15(23)17(24)16(11-19)26-3)27-12-13-4-6-14(20)7-5-13/h4-7,15-17,23-24H,8-12H2,1-3H3,(H,21,25)/p+1/t15-,16+,17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.456 g/mol  logS: -2.13207  SlogP: -0.8612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175064  Sterimol/B1: 2.37376  Sterimol/B2: 4.04686  Sterimol/B3: 4.58457
  Sterimol/B4: 11.1903  Sterimol/L: 14.7253 
 
 Surface and Volume Properties
  Accessible surface: 655.453  Positive charged surface: 497.233  Negative charged surface: 158.22  Volume: 374.375
  Hydrophobic surface: 493.783  Hydrophilic surface: 161.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs01204006
COMGENEX-ZINC06771039