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PUBCHEM-ZINC01855184

 MMsINC code: MMs02827925
Type: Neutral
Formula: C17H27NO2
SMILES:   O(C(=O)C(CC)c1ccccc1)CCCN(CC)CC
InChI:   InChI=1/C17H27NO2/c1-4-16(15-11-8-7-9-12-15)17(19)20-14-10-13-18(5-2)6-3/h7-9,11-12,16H,4-6,10,13-14H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -3.29915  SlogP: 3.4553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668681  Sterimol/B1: 2.31427  Sterimol/B2: 2.50707  Sterimol/B3: 5.3486
  Sterimol/B4: 6.52906  Sterimol/L: 16.9672 
 
 Surface and Volume Properties
  Accessible surface: 591.018  Positive charged surface: 424.944  Negative charged surface: 166.074  Volume: 306.375
  Hydrophobic surface: 498.054  Hydrophilic surface: 92.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02827926
PUBCHEM-ZINC01855184