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PUBCHEM-ZINC05965205

 MMsINC code: MMs03465506
Type: Neutral
Formula: C11H15NO2
SMILES:   Oc1c2c(ccc1O)C(N(C)C)CC2
InChI:   InChI=1/C11H15NO2/c1-12(2)9-5-3-8-7(9)4-6-10(13)11(8)14/h4,6,9,13-14H,3,5H2,1-2H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -0.91807  SlogP: 1.74217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226961  Sterimol/B1: 2.58145  Sterimol/B2: 3.37405  Sterimol/B3: 4.00647
  Sterimol/B4: 5.96148  Sterimol/L: 10.6121 
 
 Surface and Volume Properties
  Accessible surface: 383.215  Positive charged surface: 294.574  Negative charged surface: 88.6408  Volume: 190.875
  Hydrophobic surface: 282.92  Hydrophilic surface: 100.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03465507
PUBCHEM-ZINC05965205