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ENAMINE-ZINC04988977

 MMsINC code: MMs01573084
Type: Neutral
Formula: C22H31NO5
SMILES:   O1CCCC1COc1ccc(cc1)C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C22H31NO5/c1-15-5-3-7-20(16(15)2)23-21(24)14-28-22(25)17-8-10-18(11-9-17)27-13-19-6-4-12-26-19/h8-11,15-16,19-20H,3-7,12-14H2,1-2H3,(H,23,24)/t15-,16-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.492 g/mol  logS: -4.87271  SlogP: 3.3421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326114  Sterimol/B1: 2.34536  Sterimol/B2: 2.67596  Sterimol/B3: 5.38805
  Sterimol/B4: 7.71053  Sterimol/L: 21.4896 
 
 Surface and Volume Properties
  Accessible surface: 716.147  Positive charged surface: 509.454  Negative charged surface: 206.694  Volume: 388.25
  Hydrophobic surface: 582.863  Hydrophilic surface: 133.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.