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PUBCHEM-ZINC03604751

 MMsINC code: MMs03020095
Type: Neutral
Formula: C11H16ClNO2
SMILES:   Clc1ccc(cc1)C(O)C(NCCO)C
InChI:   InChI=1/C11H16ClNO2/c1-8(13-6-7-14)11(15)9-2-4-10(12)5-3-9/h2-5,8,11,13-15H,6-7H2,1H3/t8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.707 g/mol  logS: -1.7818  SlogP: 1.4393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212271  Sterimol/B1: 2.49786  Sterimol/B2: 3.22962  Sterimol/B3: 3.59583
  Sterimol/B4: 7.29226  Sterimol/L: 11.5883 
 
 Surface and Volume Properties
  Accessible surface: 436.248  Positive charged surface: 271.097  Negative charged surface: 165.152  Volume: 222.375
  Hydrophobic surface: 335.544  Hydrophilic surface: 100.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03020096
PUBCHEM-ZINC03604751