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AURORAFEINCHEMIE-ZINC05240643

 MMsINC code: MMs00472998
Type: Ionized
Formula: C20H28ClN2O3+
SMILES:   Clc1cc(cc(OC)c1OCC(=O)N)C[NH2+]C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H27ClN2O3/c1-25-17-6-15(5-16(21)19(17)26-11-18(22)24)10-23-20-7-12-2-13(8-20)4-14(3-12)9-20/h5-6,12-14,23H,2-4,7-11H2,1H3,(H2,22,24)/p+1/t12-,13+,14-,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.908 g/mol  logS: -5.04108  SlogP: 2.5113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622912  Sterimol/B1: 2.22191  Sterimol/B2: 3.8783  Sterimol/B3: 4.03951
  Sterimol/B4: 8.41147  Sterimol/L: 17.9522 
 
 Surface and Volume Properties
  Accessible surface: 643.678  Positive charged surface: 471.657  Negative charged surface: 172.021  Volume: 362.75
  Hydrophobic surface: 505.407  Hydrophilic surface: 138.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00472997
AURORAFEINCHEMIE-ZINC05240643