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CHEMBRIDGE-ZINC04855990

 MMsINC code: MMs00803535
Type: Neutral
Formula: C17H27NO2
SMILES:   O(CC(C)c1ccccc1)CC(O)CN1CCCCC1
InChI:   InChI=1/C17H27NO2/c1-15(16-8-4-2-5-9-16)13-20-14-17(19)12-18-10-6-3-7-11-18/h2,4-5,8-9,15,17,19H,3,6-7,10-14H2,1H3/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -2.21382  SlogP: 2.6535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051366  Sterimol/B1: 2.08964  Sterimol/B2: 3.68545  Sterimol/B3: 4.08548
  Sterimol/B4: 5.24387  Sterimol/L: 18.6316 
 
 Surface and Volume Properties
  Accessible surface: 582.216  Positive charged surface: 436.157  Negative charged surface: 146.058  Volume: 302.125
  Hydrophobic surface: 519.246  Hydrophilic surface: 62.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00803536
CHEMBRIDGE-ZINC04855990