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PUBCHEM-ZINC05408230

 MMsINC code: MMs03258687
Type: Neutral
Formula: C16H25NO
SMILES:   O1CC(c2c(cccc2)C1CCCN(C)C)(C)C
InChI:   InChI=1/C16H25NO/c1-16(2)12-18-15(10-7-11-17(3)4)13-8-5-6-9-14(13)16/h5-6,8-9,15H,7,10-12H2,1-4H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.382 g/mol  logS: -2.38992  SlogP: 3.4728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853079  Sterimol/B1: 2.07189  Sterimol/B2: 2.85502  Sterimol/B3: 4.84293
  Sterimol/B4: 7.21719  Sterimol/L: 14.6297 
 
 Surface and Volume Properties
  Accessible surface: 512.787  Positive charged surface: 401.297  Negative charged surface: 111.49  Volume: 276.875
  Hydrophobic surface: 471.16  Hydrophilic surface: 41.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03258688
PUBCHEM-ZINC05408230