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CHEMDIV-ZINC06562756

 MMsINC code: MMs00998930
Type: Neutral
Formula: C15H17NO3
SMILES:   OC(=O)C(NC(=O)CCCC#CC)c1ccccc1
InChI:   InChI=1/C15H17NO3/c1-2-3-4-8-11-13(17)16-14(15(18)19)12-9-6-5-7-10-12/h5-7,9-10,14H,4,8,11H2,1H3,(H,16,17)(H,18,19)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.305 g/mol  logS: -3.05496  SlogP: 2.21761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564426  Sterimol/B1: 3.07242  Sterimol/B2: 4.23453  Sterimol/B3: 4.42935
  Sterimol/B4: 4.44764  Sterimol/L: 17.9172 
 
 Surface and Volume Properties
  Accessible surface: 544.422  Positive charged surface: 324.558  Negative charged surface: 219.864  Volume: 261.125
  Hydrophobic surface: 386.332  Hydrophilic surface: 158.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00998931
CHEMDIV-ZINC06562756