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IFLAB-ZINC03881169

 MMsINC code: MMs02006214
Type: Neutral
Formula: C10H13BrO
SMILES:   BrCCOc1ccc(cc1)CC
InChI:   InChI=1/C10H13BrO/c1-2-9-3-5-10(6-4-9)12-8-7-11/h3-6H,2,7-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.117 g/mol  logS: -3.51793  SlogP: 3.02267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0539272  Sterimol/B1: 2.13341  Sterimol/B2: 3.09784  Sterimol/B3: 4.1034
  Sterimol/B4: 4.40694  Sterimol/L: 13.8013 
 
 Surface and Volume Properties
  Accessible surface: 420.675  Positive charged surface: 234.168  Negative charged surface: 186.508  Volume: 198
  Hydrophobic surface: 302.08  Hydrophilic surface: 118.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.