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NCID-ZINC01621101

 MMsINC code: MMs02269062
Type: Neutral
Formula: C18H30BrNO
SMILES:   Brc1ccc(cc1)C(O)CN(CCC(C)C)CCC(C)C
InChI:   InChI=1/C18H30BrNO/c1-14(2)9-11-20(12-10-15(3)4)13-18(21)16-5-7-17(19)8-6-16/h5-8,14-15,18,21H,9-13H2,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.348 g/mol  logS: -5.26302  SlogP: 4.9722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930492  Sterimol/B1: 3.55371  Sterimol/B2: 3.96805  Sterimol/B3: 3.98076
  Sterimol/B4: 7.59311  Sterimol/L: 17.2827 
 
 Surface and Volume Properties
  Accessible surface: 620.601  Positive charged surface: 364.29  Negative charged surface: 256.31  Volume: 346.625
  Hydrophobic surface: 504.951  Hydrophilic surface: 115.65
 
 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


MMs02269063
NCID-ZINC01621101