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PUBCHEM-ZINC05166428

 MMsINC code: MMs03218920
Type: Neutral
Formula: C19H29NO5
SMILES:   O(C(=O)C)C1Cc2c(CC1O)cccc2OCC(O)CNC(C)(C)C
InChI:   InChI=1/C19H29NO5/c1-12(21)25-18-9-15-13(8-16(18)23)6-5-7-17(15)24-11-14(22)10-20-19(2,3)4/h5-7,14,16,18,20,22-23H,8-11H2,1-4H3/t14-,16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.443 g/mol  logS: -2.41318  SlogP: 1.20554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474999  Sterimol/B1: 2.15104  Sterimol/B2: 3.3547  Sterimol/B3: 3.97455
  Sterimol/B4: 10.6576  Sterimol/L: 16.9782 
 
 Surface and Volume Properties
  Accessible surface: 657.55  Positive charged surface: 454.754  Negative charged surface: 202.796  Volume: 350
  Hydrophobic surface: 470.438  Hydrophilic surface: 187.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03218921
PUBCHEM-ZINC05166428