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NCID-ZINC04801894

 MMsINC code: MMs02407147
Type: Neutral
Formula: C16H21NO5
SMILES:   O1C(OC2C(OC3OC(OC23)(C)C)C1CN)c1ccccc1
InChI:   InChI=1/C16H21NO5/c1-16(2)21-13-12-11(19-15(13)22-16)10(8-17)18-14(20-12)9-6-4-3-5-7-9/h3-7,10-15H,8,17H2,1-2H3/t10-,11+,12-,13-,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.346 g/mol  logS: -2.68136  SlogP: 1.3998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118515  Sterimol/B1: 3.63872  Sterimol/B2: 3.81261  Sterimol/B3: 5.02541
  Sterimol/B4: 6.29945  Sterimol/L: 14.5255 
 
 Surface and Volume Properties
  Accessible surface: 533.789  Positive charged surface: 361.276  Negative charged surface: 172.513  Volume: 285.125
  Hydrophobic surface: 386.764  Hydrophilic surface: 147.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs02407148
NCID-ZINC04801894