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ENAMINE-ZINC02630963

 MMsINC code: MMs01262177
Type: Neutral
Formula: C18H29NO4
SMILES:   O1CCCC1COCC(O)CN(Cc1ccc(OCC)cc1)C
InChI:   InChI=1/C18H29NO4/c1-3-22-17-8-6-15(7-9-17)11-19(2)12-16(20)13-21-14-18-5-4-10-23-18/h6-9,16,18,20H,3-5,10-14H2,1-2H3/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.433 g/mol  logS: -2.26904  SlogP: 2.34  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265403  Sterimol/B1: 2.80576  Sterimol/B2: 3.307  Sterimol/B3: 3.5388
  Sterimol/B4: 6.61578  Sterimol/L: 21.4617 
 
 Surface and Volume Properties
  Accessible surface: 650.991  Positive charged surface: 514.337  Negative charged surface: 136.654  Volume: 337.625
  Hydrophobic surface: 555.766  Hydrophilic surface: 95.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01262178
ENAMINE-ZINC02630963