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PUBCHEM-ZINC01455841

 MMsINC code: MMs02807500
Type: Neutral
Formula: C18H27NO3
SMILES:   O1c2c(OCC1)cccc2OCCN(CC)C1CCCCC1
InChI:   InChI=1/C18H27NO3/c1-2-19(15-7-4-3-5-8-15)11-12-20-16-9-6-10-17-18(16)22-14-13-21-17/h6,9-10,15H,2-5,7-8,11-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -3.3811  SlogP: 3.4912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114434  Sterimol/B1: 2.11992  Sterimol/B2: 3.31173  Sterimol/B3: 6.2165
  Sterimol/B4: 6.36511  Sterimol/L: 15.2718 
 
 Surface and Volume Properties
  Accessible surface: 575.665  Positive charged surface: 451.386  Negative charged surface: 124.279  Volume: 313.625
  Hydrophobic surface: 534.539  Hydrophilic surface: 41.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02807501
PUBCHEM-ZINC01455841