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ENAMINE-ZINC05113208

 MMsINC code: MMs01587907
Type: Neutral
Formula: C17H23NO4
SMILES:   o1cccc1\C=C\C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C17H23NO4/c1-12-5-3-7-15(13(12)2)18-16(19)11-22-17(20)9-8-14-6-4-10-21-14/h4,6,8-10,12-13,15H,3,5,7,11H2,1-2H3,(H,18,19)/b9-8+/t12-,13+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -4.3847  SlogP: 2.7769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030898  Sterimol/B1: 2.85116  Sterimol/B2: 3.15155  Sterimol/B3: 3.88864
  Sterimol/B4: 5.48026  Sterimol/L: 20.3145 
 
 Surface and Volume Properties
  Accessible surface: 592.05  Positive charged surface: 369.984  Negative charged surface: 222.066  Volume: 305.375
  Hydrophobic surface: 465.235  Hydrophilic surface: 126.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.