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CHEMBRIDGE-ZINC00757108

 MMsINC code: MMs00644021
Type: Neutral
Formula: C18H27NO
SMILES:   O(C)c1ccc(cc1)CC(NCCC=1CCCCC=1)C
InChI:   InChI=1/C18H27NO/c1-15(14-17-8-10-18(20-2)11-9-17)19-13-12-16-6-4-3-5-7-16/h6,8-11,15,19H,3-5,7,12-14H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.42 g/mol  logS: -3.53179  SlogP: 4.10627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881615  Sterimol/B1: 2.10409  Sterimol/B2: 2.51155  Sterimol/B3: 4.86824
  Sterimol/B4: 9.42515  Sterimol/L: 15.3572 
 
 Surface and Volume Properties
  Accessible surface: 573.806  Positive charged surface: 434.283  Negative charged surface: 139.524  Volume: 307.5
  Hydrophobic surface: 521.294  Hydrophilic surface: 52.512
 
 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


MMs00644022
CHEMBRIDGE-ZINC00757108