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PUBCHEM-ZINC06883339

 MMsINC code: MMs03887418
Type: Neutral
Formula: C19H29NO5
SMILES:   O(CCC(C)C)c1ccc(OCC(=O)NC(CC(C)C)C(O)=O)cc1
InChI:   InChI=1/C19H29NO5/c1-13(2)9-10-24-15-5-7-16(8-6-15)25-12-18(21)20-17(19(22)23)11-14(3)4/h5-8,13-14,17H,9-12H2,1-4H3,(H,20,21)(H,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.443 g/mol  logS: -4.77289  SlogP: 3.1058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385364  Sterimol/B1: 2.8752  Sterimol/B2: 4.02309  Sterimol/B3: 4.16001
  Sterimol/B4: 7.21139  Sterimol/L: 19.8874 
 
 Surface and Volume Properties
  Accessible surface: 685.749  Positive charged surface: 458.524  Negative charged surface: 227.225  Volume: 356
  Hydrophobic surface: 466.89  Hydrophilic surface: 218.859
 
 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


MMs03887419
PUBCHEM-ZINC06883339