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PUBCHEM-ZINC02539831

 MMsINC code: MMs02896496
Type: Neutral
Formula: C16H16ClNO
SMILES:   Clc1cc2c(cc1O)C(CNCC2)c1ccccc1
InChI:   InChI=1/C16H16ClNO/c17-15-8-12-6-7-18-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,18-19H,6-7,10H2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.763 g/mol  logS: -3.38552  SlogP: 3.32317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174274  Sterimol/B1: 3.46306  Sterimol/B2: 3.99948  Sterimol/B3: 5.10834
  Sterimol/B4: 5.8514  Sterimol/L: 12.0553 
 
 Surface and Volume Properties
  Accessible surface: 473.921  Positive charged surface: 274.271  Negative charged surface: 199.651  Volume: 259.75
  Hydrophobic surface: 398.307  Hydrophilic surface: 75.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02896497
PUBCHEM-ZINC02539831