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CHEMBRIDGE-ZINC02451111

 MMsINC code: MMs00709297
Type: Ionized
Formula: C16H22NO2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H21NO2/c1-12(2)17-10-15(18)11-19-16-8-7-13-5-3-4-6-14(13)9-16/h3-9,12,15,17-18H,10-11H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.357 g/mol  logS: -3.50757  SlogP: 1.5513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226577  Sterimol/B1: 2.27903  Sterimol/B2: 3.14561  Sterimol/B3: 3.92
  Sterimol/B4: 5.10408  Sterimol/L: 18.2741 
 
 Surface and Volume Properties
  Accessible surface: 544.195  Positive charged surface: 361.279  Negative charged surface: 172.558  Volume: 276.375
  Hydrophobic surface: 451.164  Hydrophilic surface: 93.031
 
 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:


MMs00709296
CHEMBRIDGE-ZINC02451111