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CHEMBRIDGE-ZINC04842685

 MMsINC code: MMs00800031
Type: Neutral
Formula: C18H29NO3
SMILES:   O1CCN(CC1)CCCCOc1cc(OCCCC)ccc1
InChI:   InChI=1/C18H29NO3/c1-2-3-12-21-17-7-6-8-18(16-17)22-13-5-4-9-19-10-14-20-15-11-19/h6-8,16H,2-5,9-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -3.12275  SlogP: 3.3567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144013  Sterimol/B1: 2.65835  Sterimol/B2: 3.0679  Sterimol/B3: 3.23422
  Sterimol/B4: 5.32057  Sterimol/L: 22.9748 
 
 Surface and Volume Properties
  Accessible surface: 643.118  Positive charged surface: 509.125  Negative charged surface: 133.993  Volume: 328.125
  Hydrophobic surface: 592.518  Hydrophilic surface: 50.6
 
 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


MMs00800032
CHEMBRIDGE-ZINC04842685