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NCID-ZINC05052729

 MMsINC code: MMs02434089
Type: Neutral
Formula: C18H29NO
SMILES:   OC(\C=C/c1ccccc1)C(CCCCC)CN(C)C
InChI:   InChI=1/C18H29NO/c1-4-5-7-12-17(15-19(2)3)18(20)14-13-16-10-8-6-9-11-16/h6,8-11,13-14,17-18,20H,4-5,7,12,15H2,1-3H3/b14-13-/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.436 g/mol  logS: -4.02403  SlogP: 3.8188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127642  Sterimol/B1: 3.40467  Sterimol/B2: 3.70957  Sterimol/B3: 4.24503
  Sterimol/B4: 8.58673  Sterimol/L: 14.932 
 
 Surface and Volume Properties
  Accessible surface: 573.427  Positive charged surface: 431.401  Negative charged surface: 142.026  Volume: 314.25
  Hydrophobic surface: 516.78  Hydrophilic surface: 56.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02434090
NCID-ZINC05052729