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PUBCHEM-ZINC02002451

 MMsINC code: MMs02844246
Type: Neutral
Formula: C16H23NO3
SMILES:   O1c2c(OC1(CCOCCN1CCCC1)C)cccc2
InChI:   InChI=1/C16H23NO3/c1-16(19-14-6-2-3-7-15(14)20-16)8-12-18-13-11-17-9-4-5-10-17/h2-3,6-7H,4-5,8-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -2.81233  SlogP: 2.6765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956508  Sterimol/B1: 2.02858  Sterimol/B2: 3.31025  Sterimol/B3: 4.45213
  Sterimol/B4: 8.20818  Sterimol/L: 14.0515 
 
 Surface and Volume Properties
  Accessible surface: 533.626  Positive charged surface: 405.564  Negative charged surface: 128.062  Volume: 282.25
  Hydrophobic surface: 487.803  Hydrophilic surface: 45.823
 
 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


MMs02844247
PUBCHEM-ZINC02002451