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CHEMDIV-ZINC04102045

 MMsINC code: MMs00926481
Type: Neutral
Formula: C18H29NO2
SMILES:   OC1CC(NC(C)(C)C1CCC(O)c1ccccc1)(C)C
InChI:   InChI=1/C18H29NO2/c1-17(2)12-16(21)14(18(3,4)19-17)10-11-15(20)13-8-6-5-7-9-13/h5-9,14-16,19-21H,10-12H2,1-4H3/t14-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -2.85962  SlogP: 3.1233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110449  Sterimol/B1: 2.49984  Sterimol/B2: 2.89061  Sterimol/B3: 4.88163
  Sterimol/B4: 5.94993  Sterimol/L: 15.7747 
 
 Surface and Volume Properties
  Accessible surface: 554.059  Positive charged surface: 375.147  Negative charged surface: 178.912  Volume: 312
  Hydrophobic surface: 409.365  Hydrophilic surface: 144.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00926482
CHEMDIV-ZINC04102045