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NCID-ZINC04743404

 MMsINC code: MMs02399471
Type: Neutral
Formula: C16H23NO5
SMILES:   O1C2OC(OC2C(OCc2ccccc2)C1C(O)CN)(C)C
InChI:   InChI=1/C16H23NO5/c1-16(2)21-14-13(19-9-10-6-4-3-5-7-10)12(11(18)8-17)20-15(14)22-16/h3-7,11-15,18H,8-9,17H2,1-2H3/t11-,12+,13+,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.362 g/mol  logS: -2.30661  SlogP: 1.0342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077761  Sterimol/B1: 2.30852  Sterimol/B2: 3.24694  Sterimol/B3: 4.01014
  Sterimol/B4: 9.32681  Sterimol/L: 15.3108 
 
 Surface and Volume Properties
  Accessible surface: 555.374  Positive charged surface: 378.132  Negative charged surface: 177.242  Volume: 297.5
  Hydrophobic surface: 392.123  Hydrophilic surface: 163.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02399472
NCID-ZINC04743404