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CHEMBRIDGE-ZINC04869144

 MMsINC code: MMs00806984
Type: Neutral
Formula: C18H29NO3
SMILES:   O1CCN(CC1)CCCCOc1ccccc1OCCCC
InChI:   InChI=1/C18H29NO3/c1-2-3-13-21-17-8-4-5-9-18(17)22-14-7-6-10-19-11-15-20-16-12-19/h4-5,8-9H,2-3,6-7,10-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6008 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: 0.0220633  Sterimol/B1: 1.969  Sterimol/B2: 3.10749  Sterimol/B3: 3.14837
  Sterimol/B4: 9.90414  Sterimol/L: 19.1966 
 
 Surface and Volume Properties
  Accessible surface: 644.34  Positive charged surface: 514.176  Negative charged surface: 130.164  Volume: 327
  Hydrophobic surface: 595.706  Hydrophilic surface: 48.634
 
 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


MMs00806985
CHEMBRIDGE-ZINC04869144