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NCID-ZINC01629947

 MMsINC code: MMs02275291
Type: Neutral
Formula: C19H26N2O6
SMILES:   Oc1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C19H26N2O6/c1-19(2,3)27-18(26)20-14(11-12-6-8-13(22)9-7-12)16(23)21-10-4-5-15(21)17(24)25/h6-9,14-15,22H,4-5,10-11H2,1-3H3,(H,20,26)(H,24,25)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.425 g/mol  logS: -2.90378  SlogP: 1.90357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131614  Sterimol/B1: 2.13262  Sterimol/B2: 3.91601  Sterimol/B3: 5.29737
  Sterimol/B4: 9.44724  Sterimol/L: 13.8925 
 
 Surface and Volume Properties
  Accessible surface: 641.516  Positive charged surface: 425.448  Negative charged surface: 216.068  Volume: 357.875
  Hydrophobic surface: 421.666  Hydrophilic surface: 219.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02275292
NCID-ZINC01629947