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PUBCHEM-ZINC03705448

 MMsINC code: MMs03051241
Type: Neutral
Formula: C13H21NO
SMILES:   O(C)c1ccc(cc1C(N)C)C(CC)C
InChI:   InChI=1/C13H21NO/c1-5-9(2)11-6-7-13(15-4)12(8-11)10(3)14/h6-10H,5,14H2,1-4H3/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -3.44697  SlogP: 3.3239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120754  Sterimol/B1: 2.40696  Sterimol/B2: 4.21398  Sterimol/B3: 4.8697
  Sterimol/B4: 5.15665  Sterimol/L: 12.3832 
 
 Surface and Volume Properties
  Accessible surface: 461.056  Positive charged surface: 344.751  Negative charged surface: 116.304  Volume: 231.5
  Hydrophobic surface: 342.748  Hydrophilic surface: 118.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03051242
PUBCHEM-ZINC03705448