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NCID-ZINC01698454

 MMsINC code: MMs02328747
Type: Neutral
Formula: C19H27NO5
SMILES:   O(C)c1cc(OC)c(cc1CC(NC(=O)C1CCCCC1)C(O)=O)C
InChI:   InChI=1/C19H27NO5/c1-12-9-14(17(25-3)11-16(12)24-2)10-15(19(22)23)20-18(21)13-7-5-4-6-8-13/h9,11,13,15H,4-8,10H2,1-3H3,(H,20,21)(H,22,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.427 g/mol  logS: -3.70407  SlogP: 2.70439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192004  Sterimol/B1: 2.47783  Sterimol/B2: 5.86547  Sterimol/B3: 6.62058
  Sterimol/B4: 7.53566  Sterimol/L: 13.8696 
 
 Surface and Volume Properties
  Accessible surface: 591.514  Positive charged surface: 447.309  Negative charged surface: 144.204  Volume: 342.125
  Hydrophobic surface: 474.172  Hydrophilic surface: 117.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02328748
NCID-ZINC01698454