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CHEMBRIDGE-ZINC03002189

 MMsINC code: MMs00750562
Type: Neutral
Formula: C17H29NO
SMILES:   O(CCCNCCCC)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C17H29NO/c1-4-6-12-18-13-7-14-19-17-10-8-16(9-11-17)15(3)5-2/h8-11,15,18H,4-7,12-14H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.425 g/mol  logS: -4.46775  SlogP: 4.3587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022995  Sterimol/B1: 2.99454  Sterimol/B2: 3.26324  Sterimol/B3: 3.92621
  Sterimol/B4: 5.09521  Sterimol/L: 21.1597 
 
 Surface and Volume Properties
  Accessible surface: 604.614  Positive charged surface: 456.051  Negative charged surface: 148.563  Volume: 304.375
  Hydrophobic surface: 517.01  Hydrophilic surface: 87.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00750563
CHEMBRIDGE-ZINC03002189