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ACDBLOCKS-ZINC01665628

 MMsINC code: MMs00000366
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)C(N)(C)c1ccc(cc1)C
InChI:   InChI=1/C10H13NO2/c1-7-3-5-8(6-4-7)10(2,11)9(12)13/h3-6H,11H2,1-2H3,(H,12,13)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.84677  SlogP: 1.56502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145502  Sterimol/B1: 3.51256  Sterimol/B2: 3.61025  Sterimol/B3: 3.61352
  Sterimol/B4: 3.71601  Sterimol/L: 11.3341 
 
 Surface and Volume Properties
  Accessible surface: 377.317  Positive charged surface: 225.644  Negative charged surface: 151.673  Volume: 178.625
  Hydrophobic surface: 236.462  Hydrophilic surface: 140.855
 
 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


MMs00000367
ACDBLOCKS-ZINC01665628