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CHEMBRIDGE-ZINC04839730

 MMsINC code: MMs00797338
Type: Neutral
Formula: C19H29NO4
SMILES:   O(CC(O)CNC1CCCCCC1)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C19H29NO4/c1-14(21)15-9-10-18(19(11-15)23-2)24-13-17(22)12-20-16-7-5-3-4-6-8-16/h9-11,16-17,20,22H,3-8,12-13H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.444 g/mol  logS: -3.34867  SlogP: 2.9499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334845  Sterimol/B1: 1.969  Sterimol/B2: 3.39279  Sterimol/B3: 3.82894
  Sterimol/B4: 8.84497  Sterimol/L: 19.1524 
 
 Surface and Volume Properties
  Accessible surface: 641.413  Positive charged surface: 474.446  Negative charged surface: 166.967  Volume: 342
  Hydrophobic surface: 533.646  Hydrophilic surface: 107.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00797339
CHEMBRIDGE-ZINC04839730