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OAKWOOD-ZINC04240143

 MMsINC code: MMs02548176
Type: Neutral
Formula: C9H12ClNO
SMILES:   Clc1ccc(cc1)C(O)C(N)C
InChI:   InChI=1/C9H12ClNO/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-6,9,12H,11H2,1H3/t6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.654 g/mol  logS: -1.90876  SlogP: 1.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125794  Sterimol/B1: 2.81657  Sterimol/B2: 3.48884  Sterimol/B3: 3.75726
  Sterimol/B4: 4.01428  Sterimol/L: 12.2729 
 
 Surface and Volume Properties
  Accessible surface: 376.261  Positive charged surface: 199.306  Negative charged surface: 176.955  Volume: 175.625
  Hydrophobic surface: 278.201  Hydrophilic surface: 98.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02548177
OAKWOOD-ZINC04240143