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ENAMINE-ZINC03376915

 MMsINC code: MMs01404590
Type: Neutral
Formula: C22H33NO6
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(OCC(=O)NC1CCC(CC1)C)=O
InChI:   InChI=1/C22H33NO6/c1-5-26-18-12-16(13-19(27-6-2)21(18)28-7-3)22(25)29-14-20(24)23-17-10-8-15(4)9-11-17/h12-13,15,17H,5-11,14H2,1-4H3,(H,23,24)/t15-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.507 g/mol  logS: -5.05831  SlogP: 3.7344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376826  Sterimol/B1: 2.54825  Sterimol/B2: 3.81361  Sterimol/B3: 4.20126
  Sterimol/B4: 11.1433  Sterimol/L: 20.15 
 
 Surface and Volume Properties
  Accessible surface: 763.139  Positive charged surface: 567.842  Negative charged surface: 195.297  Volume: 410.125
  Hydrophobic surface: 588.108  Hydrophilic surface: 175.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.