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NCID-ZINC01719545

 MMsINC code: MMs02344667
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)c1cc(C)c(NC)c(c1)C
InChI:   InChI=1/C10H13NO2/c1-6-4-8(10(12)13)5-7(2)9(6)11-3/h4-5,11H,1-3H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.47168  SlogP: 2.04334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076343  Sterimol/B1: 2.29809  Sterimol/B2: 2.52234  Sterimol/B3: 3.17684
  Sterimol/B4: 7.13243  Sterimol/L: 11.8536 
 
 Surface and Volume Properties
  Accessible surface: 382.276  Positive charged surface: 256.656  Negative charged surface: 125.62  Volume: 181.5
  Hydrophobic surface: 267.503  Hydrophilic surface: 114.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02344668
NCID-ZINC01719545