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PUBCHEM-ZINC00785813

 MMsINC code: MMs02738183
Type: Neutral
Formula: C19H30N2O4
SMILES:   O(C)c1cc(OC)ccc1CN1CCC(CC1)C(=O)NC(COC)C
InChI:   InChI=1/C19H30N2O4/c1-14(13-23-2)20-19(22)15-7-9-21(10-8-15)12-16-5-6-17(24-3)11-18(16)25-4/h5-6,11,14-15H,7-10,12-13H2,1-4H3,(H,20,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.459 g/mol  logS: -2.30837  SlogP: 2.3333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10661  Sterimol/B1: 2.23618  Sterimol/B2: 5.08577  Sterimol/B3: 5.70025
  Sterimol/B4: 6.24446  Sterimol/L: 16.9901 
 
 Surface and Volume Properties
  Accessible surface: 666.912  Positive charged surface: 569.597  Negative charged surface: 97.3145  Volume: 360.5
  Hydrophobic surface: 594.545  Hydrophilic surface: 72.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02738184
PUBCHEM-ZINC00785813