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NCID-ZINC01560166

 MMsINC code: MMs02222653
Type: Neutral
Formula: C18H23NO3
SMILES:   Oc1c2c(C=CC3CCC(=O)CC23CCN(C)C)ccc1O
InChI:   InChI=1/C18H23NO3/c1-19(2)10-9-18-11-14(20)7-6-13(18)5-3-12-4-8-15(21)17(22)16(12)18/h3-5,8,13,21-22H,6-7,9-11H2,1-2H3/t13-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -1.68874  SlogP: 2.6833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.448982  Sterimol/B1: 3.52382  Sterimol/B2: 4.00612  Sterimol/B3: 6.09784
  Sterimol/B4: 6.16197  Sterimol/L: 12.4289 
 
 Surface and Volume Properties
  Accessible surface: 501.924  Positive charged surface: 376.285  Negative charged surface: 125.639  Volume: 292.75
  Hydrophobic surface: 395.319  Hydrophilic surface: 106.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02222654
NCID-ZINC01560166