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PUBCHEM-ZINC01475480

 MMsINC code: MMs02811444
Type: Neutral
Formula: C19H31NO2
SMILES:   O(CC(O)CN(C)C1CCCCC1)c1ccc(cc1)CCC
InChI:   InChI=1/C19H31NO2/c1-3-7-16-10-12-19(13-11-16)22-15-18(21)14-20(2)17-8-5-4-6-9-17/h10-13,17-18,21H,3-9,14-15H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.462 g/mol  logS: -4.10611  SlogP: 3.64327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293598  Sterimol/B1: 3.23697  Sterimol/B2: 3.27688  Sterimol/B3: 3.39962
  Sterimol/B4: 6.12885  Sterimol/L: 19.9784 
 
 Surface and Volume Properties
  Accessible surface: 620.034  Positive charged surface: 472.174  Negative charged surface: 147.86  Volume: 334.5
  Hydrophobic surface: 555.736  Hydrophilic surface: 64.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02811445
PUBCHEM-ZINC01475480