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NCID-ZINC01653209

 MMsINC code: MMs02292280
Type: Neutral
Formula: C20H25NO4
SMILES:   O1c2c(C=C(C(OCCCN(CC)CC)=O)C1=O)cccc2CC=C
InChI:   InChI=1/C20H25NO4/c1-4-9-15-10-7-11-16-14-17(20(23)25-18(15)16)19(22)24-13-8-12-21(5-2)6-3/h4,7,10-11,14H,1,5-6,8-9,12-13H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -5.101  SlogP: 2.99257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257113  Sterimol/B1: 2.42921  Sterimol/B2: 3.8215  Sterimol/B3: 4.47785
  Sterimol/B4: 6.45982  Sterimol/L: 18.6639 
 
 Surface and Volume Properties
  Accessible surface: 660.518  Positive charged surface: 440.739  Negative charged surface: 219.779  Volume: 346.25
  Hydrophobic surface: 482.191  Hydrophilic surface: 178.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02292281
NCID-ZINC01653209