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CHEMDIV-ZINC00197790

 MMsINC code: MMs00838048
Type: Neutral
Formula: C17H21NO4
SMILES:   O(C)c1cc(ccc1OC)C1(CCC(OC(=O)C)CC1)C#N
InChI:   InChI=1/C17H21NO4/c1-12(19)22-14-6-8-17(11-18,9-7-14)13-4-5-15(20-2)16(10-13)21-3/h4-5,10,14H,6-9H2,1-3H3/t14-,17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.358 g/mol  logS: -3.01861  SlogP: 2.97088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063952  Sterimol/B1: 3.09998  Sterimol/B2: 3.95823  Sterimol/B3: 5.41528
  Sterimol/B4: 5.55569  Sterimol/L: 17.0814 
 
 Surface and Volume Properties
  Accessible surface: 553.537  Positive charged surface: 386.593  Negative charged surface: 166.944  Volume: 296.5
  Hydrophobic surface: 447.777  Hydrophilic surface: 105.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.