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NCID-ZINC01719320

 MMsINC code: MMs02344491
Type: Ionized
Formula: C13H15ClNO+
SMILES:   ClCC[NH2+]Cc1c2c(ccc1O)cccc2
InChI:   InChI=1/C13H14ClNO/c14-7-8-15-9-12-11-4-2-1-3-10(11)5-6-13(12)16/h1-6,15-16H,7-9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.722 g/mol  logS: -3.3822  SlogP: 2.114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0293684  Sterimol/B1: 2.83597  Sterimol/B2: 3.08779  Sterimol/B3: 3.4617
  Sterimol/B4: 6.2776  Sterimol/L: 14.9756 
 
 Surface and Volume Properties
  Accessible surface: 455.95  Positive charged surface: 265.394  Negative charged surface: 181.081  Volume: 230.625
  Hydrophobic surface: 330.054  Hydrophilic surface: 125.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02344490
NCID-ZINC01719320