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CHEMDIV-ZINC04492887

 MMsINC code: MMs00936543
Type: Neutral
Formula: C19H25NO4
SMILES:   O(C\C=C(/CCC(O)C(O)(C)C)\C)C1=CC(=O)Nc2c1cccc2
InChI:   InChI=1/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.412 g/mol  logS: -3.47085  SlogP: 2.8545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390173  Sterimol/B1: 2.28779  Sterimol/B2: 3.09965  Sterimol/B3: 4.00672
  Sterimol/B4: 8.43565  Sterimol/L: 17.326 
 
 Surface and Volume Properties
  Accessible surface: 617.669  Positive charged surface: 391.993  Negative charged surface: 225.676  Volume: 332.75
  Hydrophobic surface: 426.739  Hydrophilic surface: 190.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.