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PUBCHEM-ZINC02017697

 MMsINC code: MMs02853432
Type: Neutral
Formula: C10H15NO2
SMILES:   Oc1cc(ccc1)C(O)CN(C)C
InChI:   InChI=1/C10H15NO2/c1-11(2)7-10(13)8-4-3-5-9(12)6-8/h3-6,10,12-13H,7H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.69184  SlogP: 1.0827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104719  Sterimol/B1: 2.70481  Sterimol/B2: 3.09376  Sterimol/B3: 3.87821
  Sterimol/B4: 5.06103  Sterimol/L: 12.3442 
 
 Surface and Volume Properties
  Accessible surface: 396.136  Positive charged surface: 291.128  Negative charged surface: 105.008  Volume: 188.75
  Hydrophobic surface: 304.597  Hydrophilic surface: 91.539
 
 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


MMs02853433
PUBCHEM-ZINC02017697