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PUBCHEM-ZINC05566358

 MMsINC code: MMs03308636
Type: Neutral
Formula: C18H29NO3
SMILES:   O(C(=O)C(O)(\C=C\C)C1CCCC1)C1C2CCN(CC2)C1C
InChI:   InChI=1/C18H29NO3/c1-3-10-18(21,15-6-4-5-7-15)17(20)22-16-13(2)19-11-8-14(16)9-12-19/h3,10,13-16,21H,4-9,11-12H2,1-2H3/b10-3+/t13-,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -3.2846  SlogP: 2.5097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119864  Sterimol/B1: 2.26159  Sterimol/B2: 3.03469  Sterimol/B3: 4.26668
  Sterimol/B4: 8.10707  Sterimol/L: 13.967 
 
 Surface and Volume Properties
  Accessible surface: 543.306  Positive charged surface: 421.457  Negative charged surface: 121.849  Volume: 316.75
  Hydrophobic surface: 476.305  Hydrophilic surface: 67.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03308637
PUBCHEM-ZINC05566358