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PUBCHEM-ZINC06351010

 MMsINC code: MMs03680996
Type: Neutral
Formula: C20H30N2O4
SMILES:   O(CC)c1cc(ccc1O)C1N(CCC2(O)C1CCCC2)CCC(=O)N
InChI:   InChI=1/C20H30N2O4/c1-2-26-17-13-14(6-7-16(17)23)19-15-5-3-4-9-20(15,25)10-12-22(19)11-8-18(21)24/h6-7,13,15,19,23,25H,2-5,8-12H2,1H3,(H2,21,24)/t15-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.47 g/mol  logS: -2.92622  SlogP: 2.4299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213804  Sterimol/B1: 2.4504  Sterimol/B2: 6.50916  Sterimol/B3: 6.86102
  Sterimol/B4: 7.69056  Sterimol/L: 13.5337 
 
 Surface and Volume Properties
  Accessible surface: 622.483  Positive charged surface: 474.316  Negative charged surface: 148.167  Volume: 358.375
  Hydrophobic surface: 408.641  Hydrophilic surface: 213.842
 
 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


MMs03680997
PUBCHEM-ZINC06351010