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PUBCHEM-ZINC00227002

 MMsINC code: MMs02642481
Type: Neutral
Formula: C16H25NO3
SMILES:   O(C)c1c(OC)cc(NC2CCC(CC2)C)cc1OC
InChI:   InChI=1/C16H25NO3/c1-11-5-7-12(8-6-11)17-13-9-14(18-2)16(20-4)15(10-13)19-3/h9-12,17H,5-8H2,1-4H3/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -3.31884  SlogP: 3.703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855381  Sterimol/B1: 2.82809  Sterimol/B2: 4.84928  Sterimol/B3: 4.97789
  Sterimol/B4: 6.98573  Sterimol/L: 15.3649 
 
 Surface and Volume Properties
  Accessible surface: 541.797  Positive charged surface: 459.645  Negative charged surface: 82.1517  Volume: 291.875
  Hydrophobic surface: 494.272  Hydrophilic surface: 47.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.