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PUBCHEM-ZINC06092083

 MMsINC code: MMs03538176
Type: Neutral
Formula: C9H10BrNO3
SMILES:   Brc1cc(O)ccc1CC(N)C(O)=O
InChI:   InChI=1/C9H10BrNO3/c10-7-4-6(12)2-1-5(7)3-8(11)9(13)14/h1-2,4,8,12H,3,11H2,(H,13,14)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.087 g/mol  logS: -1.83555  SlogP: 1.10907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646085  Sterimol/B1: 2.55031  Sterimol/B2: 2.64083  Sterimol/B3: 3.34223
  Sterimol/B4: 5.98609  Sterimol/L: 12.4299 
 
 Surface and Volume Properties
  Accessible surface: 394.323  Positive charged surface: 204.23  Negative charged surface: 190.093  Volume: 192.375
  Hydrophobic surface: 218.987  Hydrophilic surface: 175.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03538177
PUBCHEM-ZINC06092083