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PUBCHEM-ZINC04531101

 MMsINC code: MMs03129837
Type: Neutral
Formula: C20H32NO5+
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C([N+](C)(C)C)C1OCCCC
InChI:   InChI=1/C20H32NO5/c1-5-6-12-23-20-16(21(2,3)4)17(22)18-15(25-20)13-24-19(26-18)14-10-8-7-9-11-14/h7-11,15-20,22H,5-6,12-13H2,1-4H3/q+1/t15-,16-,17-,18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.478 g/mol  logS: -2.59731  SlogP: 2.1734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153611  Sterimol/B1: 2.39216  Sterimol/B2: 3.34408  Sterimol/B3: 5.78479
  Sterimol/B4: 10.4123  Sterimol/L: 15.3186 
 
 Surface and Volume Properties
  Accessible surface: 634.237  Positive charged surface: 491.488  Negative charged surface: 142.749  Volume: 367.25
  Hydrophobic surface: 518.409  Hydrophilic surface: 115.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: no related molecules available.