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PUBCHEM-ZINC04724916

 MMsINC code: MMs03163437
Type: Ionized
Formula: C15H16NO2+
SMILES:   Oc1cc2c(cc1O)CC[NH2+]C2c1ccccc1
InChI:   InChI=1/C15H15NO2/c17-13-8-11-6-7-16-15(12(11)9-14(13)18)10-4-2-1-3-5-10/h1-5,8-9,15-18H,6-7H2/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.298 g/mol  logS: -2.32886  SlogP: 1.40217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156488  Sterimol/B1: 3.40667  Sterimol/B2: 4.21857  Sterimol/B3: 4.25334
  Sterimol/B4: 6.38798  Sterimol/L: 12.6517 
 
 Surface and Volume Properties
  Accessible surface: 457.665  Positive charged surface: 308.964  Negative charged surface: 148.702  Volume: 239
  Hydrophobic surface: 335.092  Hydrophilic surface: 122.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03163436
PUBCHEM-ZINC04724916