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OAKWOOD-ZINC02578520

 MMsINC code: MMs02546867
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)C(Nc1ccc(cc1)C)C
InChI:   InChI=1/C10H13NO2/c1-7-3-5-9(6-4-7)11-8(2)10(12)13/h3-6,8,11H,1-2H3,(H,12,13)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.97831  SlogP: 1.88002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656199  Sterimol/B1: 2.51837  Sterimol/B2: 3.13354  Sterimol/B3: 3.56541
  Sterimol/B4: 4.43895  Sterimol/L: 13.0186 
 
 Surface and Volume Properties
  Accessible surface: 395.072  Positive charged surface: 237.674  Negative charged surface: 157.398  Volume: 181.5
  Hydrophobic surface: 269.696  Hydrophilic surface: 125.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02546868
OAKWOOD-ZINC02578520