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PUBCHEM-ZINC00211311

 MMsINC code: MMs02639926
Type: Neutral
Formula: C10H12BrNO
SMILES:   Brc1ccc(cc1)C(=O)C(N)CC
InChI:   InChI=1/C10H12BrNO/c1-2-9(12)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.116 g/mol  logS: -3.00052  SlogP: 2.3691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628875  Sterimol/B1: 2.69128  Sterimol/B2: 2.70349  Sterimol/B3: 3.16864
  Sterimol/B4: 5.4515  Sterimol/L: 12.7673 
 
 Surface and Volume Properties
  Accessible surface: 405.889  Positive charged surface: 192.364  Negative charged surface: 213.525  Volume: 200.125
  Hydrophobic surface: 302.286  Hydrophilic surface: 103.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02639927
PUBCHEM-ZINC00211311