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PUBCHEM-ZINC05760472

 MMsINC code: MMs03373883
Type: Neutral
Formula: C18H29NO4
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)C(O)COCC1CC1
InChI:   InChI=1/C18H29NO4/c1-13(2)19-9-16(20)11-23-17-7-5-15(6-8-17)18(21)12-22-10-14-3-4-14/h5-8,13-14,16,18-21H,3-4,9-12H2,1-2H3/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.433 g/mol  logS: -2.19645  SlogP: 1.9798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295595  Sterimol/B1: 2.16824  Sterimol/B2: 3.26275  Sterimol/B3: 4.44179
  Sterimol/B4: 6.82437  Sterimol/L: 22.4278 
 
 Surface and Volume Properties
  Accessible surface: 671.814  Positive charged surface: 472.401  Negative charged surface: 199.412  Volume: 337.375
  Hydrophobic surface: 475.045  Hydrophilic surface: 196.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03373884
PUBCHEM-ZINC05760472