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PUBCHEM-ZINC01437419

 MMsINC code: MMs02805593
Type: Neutral
Formula: C9H10BrNO2
SMILES:   Brc1cc(C(OCC)=O)c(N)cc1
InChI:   InChI=1/C9H10BrNO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.088 g/mol  logS: -2.90509  SlogP: 2.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175743  Sterimol/B1: 2.42181  Sterimol/B2: 2.52514  Sterimol/B3: 4.86757
  Sterimol/B4: 5.25334  Sterimol/L: 12.3325 
 
 Surface and Volume Properties
  Accessible surface: 415.583  Positive charged surface: 223.718  Negative charged surface: 191.865  Volume: 192.125
  Hydrophobic surface: 313.379  Hydrophilic surface: 102.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.