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PUBCHEM-ZINC06067345

 MMsINC code: MMs03520280
Type: Neutral
Formula: C11H13NO
SMILES:   O=C1c2c(CCC1(N)C)cccc2
InChI:   InChI=1/C11H13NO/c1-11(12)7-6-8-4-2-3-5-9(8)10(11)13/h2-5H,6-7,12H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.231 g/mol  logS: -2.094  SlogP: 1.53287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134657  Sterimol/B1: 1.97093  Sterimol/B2: 4.08412  Sterimol/B3: 4.0968
  Sterimol/B4: 4.71865  Sterimol/L: 10.8528 
 
 Surface and Volume Properties
  Accessible surface: 360.566  Positive charged surface: 222.627  Negative charged surface: 137.94  Volume: 178.5
  Hydrophobic surface: 262.796  Hydrophilic surface: 97.77
 
 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


MMs03520281
PUBCHEM-ZINC06067345