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ANALYTICONDISCOVERY-ZINC08295016

 MMsINC code: MMs00039101
Type: Neutral
Formula: C19H27NO3
SMILES:   O(C)c1cc(c2c(C(O)C(CC2)C(C(=O)NC2CC2)C)c1C)C
InChI:   InChI=1/C19H27NO3/c1-10-9-16(23-4)12(3)17-14(10)7-8-15(18(17)21)11(2)19(22)20-13-5-6-13/h9,11,13,15,18,21H,5-8H2,1-4H3,(H,20,22)/t11-,15+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.429 g/mol  logS: -3.42473  SlogP: 2.91801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350249  Sterimol/B1: 1.969  Sterimol/B2: 2.87878  Sterimol/B3: 3.41991
  Sterimol/B4: 7.70022  Sterimol/L: 17.7206 
 
 Surface and Volume Properties
  Accessible surface: 582.32  Positive charged surface: 424.369  Negative charged surface: 157.951  Volume: 324.5
  Hydrophobic surface: 469.705  Hydrophilic surface: 112.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.