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PUBCHEM-ZINC01855186

 MMsINC code: MMs02827927
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0668 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: 0.0544915  Sterimol/B1: 2.46993  Sterimol/B2: 3.30895  Sterimol/B3: 4.394
  Sterimol/B4: 7.05838  Sterimol/L: 17.0367 
 
 Surface and Volume Properties
  Accessible surface: 589.847  Positive charged surface: 419.16  Negative charged surface: 170.687  Volume: 307.75
  Hydrophobic surface: 498.711  Hydrophilic surface: 91.136
 
 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


MMs02827928
PUBCHEM-ZINC01855186