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IFLAB-ZINC04305115

 MMsINC code: MMs02038173
Type: Neutral
Formula: C16H25NO3
SMILES:   O1CCN(CC1)CC(O)COc1cc(cc(C)c1C)C
InChI:   InChI=1/C16H25NO3/c1-12-8-13(2)14(3)16(9-12)20-11-15(18)10-17-4-6-19-7-5-17/h8-9,15,18H,4-7,10-11H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.5304  SlogP: 1.68376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400537  Sterimol/B1: 1.96944  Sterimol/B2: 2.98982  Sterimol/B3: 4.02388
  Sterimol/B4: 7.61426  Sterimol/L: 16.6693 
 
 Surface and Volume Properties
  Accessible surface: 558.037  Positive charged surface: 422.866  Negative charged surface: 135.171  Volume: 289.875
  Hydrophobic surface: 503.603  Hydrophilic surface: 54.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02038174
IFLAB-ZINC04305115