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CHEMBRIDGE-ZINC04867594

 MMsINC code: MMs00805935
Type: Neutral
Formula: C17H24N2O5
SMILES:   O(C)c1cc(OC)ccc1CN1CCNC(=O)C1CC(OCC)=O
InChI:   InChI=1/C17H24N2O5/c1-4-24-16(20)10-14-17(21)18-7-8-19(14)11-12-5-6-13(22-2)9-15(12)23-3/h5-6,9,14H,4,7-8,10-11H2,1-3H3,(H,18,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.388 g/mol  logS: -2.2958  SlogP: 1.2238  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12267  Sterimol/B1: 2.16522  Sterimol/B2: 3.53424  Sterimol/B3: 3.94562
  Sterimol/B4: 8.47957  Sterimol/L: 15.3125 
 
 Surface and Volume Properties
  Accessible surface: 564.581  Positive charged surface: 443.505  Negative charged surface: 121.075  Volume: 320
  Hydrophobic surface: 445.881  Hydrophilic surface: 118.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00805936
CHEMBRIDGE-ZINC04867594