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NCID-ZINC01719175

 MMsINC code: MMs02344365
Type: Neutral
Formula: C16H25NO3
SMILES:   O(C)c1cc(ccc1OC)CCNC1CCCCC1O
InChI:   InChI=1/C16H25NO3/c1-19-15-8-7-12(11-16(15)20-2)9-10-17-13-5-3-4-6-14(13)18/h7-8,11,13-14,17-18H,3-6,9-10H2,1-2H3/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.04099  SlogP: 2.13937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738997  Sterimol/B1: 2.47011  Sterimol/B2: 2.68817  Sterimol/B3: 4.79173
  Sterimol/B4: 7.14217  Sterimol/L: 16.572 
 
 Surface and Volume Properties
  Accessible surface: 566.798  Positive charged surface: 461.437  Negative charged surface: 105.361  Volume: 289.75
  Hydrophobic surface: 498.063  Hydrophilic surface: 68.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02344366
NCID-ZINC01719175