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ACDBLOCKS-ZINC02582471

 MMsINC code: MMs00000875
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)C(N)c1ccc(cc1)CC
InChI:   InChI=1/C10H13NO2/c1-2-7-3-5-8(6-4-7)9(11)10(12)13/h3-6,9H,2,11H2,1H3,(H,12,13)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -2.03478  SlogP: 1.42887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107381  Sterimol/B1: 2.64442  Sterimol/B2: 3.0296  Sterimol/B3: 3.54298
  Sterimol/B4: 3.93206  Sterimol/L: 12.0508 
 
 Surface and Volume Properties
  Accessible surface: 388.252  Positive charged surface: 242.665  Negative charged surface: 145.587  Volume: 181.125
  Hydrophobic surface: 223.611  Hydrophilic surface: 164.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00000876
ACDBLOCKS-ZINC02582471