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CHEMBRIDGE-ZINC05019670

 MMsINC code: MMs00827684
Type: Neutral
Formula: C12H17NO
SMILES:   O=C(C(N)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C12H17NO/c1-7-5-8(2)11(9(3)6-7)12(14)10(4)13/h5-6,10H,13H2,1-4H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.274 g/mol  logS: -3.13012  SlogP: 2.14176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102319  Sterimol/B1: 2.95824  Sterimol/B2: 3.90789  Sterimol/B3: 4.42432
  Sterimol/B4: 5.01447  Sterimol/L: 11.9285 
 
 Surface and Volume Properties
  Accessible surface: 411.432  Positive charged surface: 252.154  Negative charged surface: 159.278  Volume: 207.625
  Hydrophobic surface: 313.852  Hydrophilic surface: 97.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00827685
CHEMBRIDGE-ZINC05019670