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ENAMINE-ZINC02665126

 MMsINC code: MMs01284764
Type: Neutral
Formula: C18H31NO4
SMILES:   O(CC(O)CNC(COC)C)c1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C18H31NO4/c1-13(11-21-5)19-10-14(20)12-23-17-8-7-15(22-6)9-16(17)18(2,3)4/h7-9,13-14,19-20H,10-12H2,1-6H3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.449 g/mol  logS: -3.22602  SlogP: 2.3569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044797  Sterimol/B1: 2.43343  Sterimol/B2: 3.52631  Sterimol/B3: 4.85153
  Sterimol/B4: 7.01102  Sterimol/L: 18.8454 
 
 Surface and Volume Properties
  Accessible surface: 638.705  Positive charged surface: 506.555  Negative charged surface: 132.15  Volume: 345.625
  Hydrophobic surface: 507.905  Hydrophilic surface: 130.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01284765
ENAMINE-ZINC02665126