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ASINEX-ZINC00263448

 MMsINC code: MMs00102387
Type: Neutral
Formula: C17H29NO2
SMILES:   O(CC(O)CNC(C)(C)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C17H29NO2/c1-12(2)15-8-7-13(3)9-16(15)20-11-14(19)10-18-17(4,5)6/h7-9,12,14,18-19H,10-11H2,1-6H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.424 g/mol  logS: -3.64612  SlogP: 3.24622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617993  Sterimol/B1: 1.969  Sterimol/B2: 3.57313  Sterimol/B3: 3.68136
  Sterimol/B4: 8.84068  Sterimol/L: 15.6973 
 
 Surface and Volume Properties
  Accessible surface: 593.436  Positive charged surface: 412.566  Negative charged surface: 180.87  Volume: 311.625
  Hydrophobic surface: 444.141  Hydrophilic surface: 149.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00102388
ASINEX-ZINC00263448