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ENAMINE-ZINC03383807

 MMsINC code: MMs01408822
Type: Ionized
Formula: C14H23BrNO2+
SMILES:   Brc1ccc(OCC(O)C[NH2+]C(CC)CC)cc1
InChI:   InChI=1/C14H22BrNO2/c1-3-12(4-2)16-9-13(17)10-18-14-7-5-11(15)6-8-14/h5-8,12-13,16-17H,3-4,9-10H2,1-2H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.247 g/mol  logS: -3.12362  SlogP: 1.9408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525783  Sterimol/B1: 2.40243  Sterimol/B2: 2.85154  Sterimol/B3: 3.78042
  Sterimol/B4: 6.50094  Sterimol/L: 17.7618 
 
 Surface and Volume Properties
  Accessible surface: 564.303  Positive charged surface: 347.368  Negative charged surface: 216.935  Volume: 292.875
  Hydrophobic surface: 475.053  Hydrophilic surface: 89.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01408821
ENAMINE-ZINC03383807