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FDA-ZINC00000610

 MMsINC code: MMs01724803
Type: Ionized
Formula: C18H23ClNO+
SMILES:   ClCC[NH+](Cc1ccccc1)C(COc1ccccc1)C
InChI:   InChI=1/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.841 g/mol  logS: -4.16915  SlogP: 3.0442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186808  Sterimol/B1: 2.38921  Sterimol/B2: 4.90079  Sterimol/B3: 6.15915
  Sterimol/B4: 6.68865  Sterimol/L: 14.7577 
 
 Surface and Volume Properties
  Accessible surface: 576.911  Positive charged surface: 328.503  Negative charged surface: 248.409  Volume: 320.625
  Hydrophobic surface: 485.146  Hydrophilic surface: 91.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01724802
FDA-ZINC00000610