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ENAMINE-ZINC05112970

MMsINC code: MMs01587841

Type: Neutral
Formula: C22H33NO6
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(OCC(=O)NC1CCCCC1C)=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)23-17-11-9-8-10-15(17)4/h12-13,15,17H,5-11,14H2,1-4H3,(H,23,24)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.4799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.507 g/mol  logS: -4.74486  SlogP: 3.7344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461852  Sterimol/B1: 2.55236  Sterimol/B2: 4.27405  Sterimol/B3: 4.62722
  Sterimol/B4: 11.0022  Sterimol/L: 19.3477 
 
 Surface and Volume Properties
  Accessible surface: 759.485  Positive charged surface: 563.5  Negative charged surface: 195.984  Volume: 406.375
  Hydrophobic surface: 590.032  Hydrophilic surface: 169.453
 
 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: no related molecules available.