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AURORAFEINCHEMIE-ZINC05306144

 MMsINC code: MMs00473619
Type: Neutral
Formula: C18H24N2O5
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NCCC(O)=O)cccc2
InChI:   InChI=1/C18H24N2O5/c1-18(2,3)25-17(24)20-11-13-7-5-4-6-12(13)10-14(20)16(23)19-9-8-15(21)22/h4-7,14H,8-11H2,1-3H3,(H,19,23)(H,21,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.399 g/mol  logS: -2.71767  SlogP: 2.20567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993571  Sterimol/B1: 2.06079  Sterimol/B2: 3.72792  Sterimol/B3: 5.32259
  Sterimol/B4: 8.46098  Sterimol/L: 17.0499 
 
 Surface and Volume Properties
  Accessible surface: 622.327  Positive charged surface: 411.499  Negative charged surface: 210.828  Volume: 331.125
  Hydrophobic surface: 426.199  Hydrophilic surface: 196.128
 
 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


MMs00473620
AURORAFEINCHEMIE-ZINC05306144