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PUBCHEM-ZINC05972868

 MMsINC code: MMs03468397
Type: Neutral
Formula: C19H31NO2
SMILES:   O(C(=O)C(CC)c1ccccc1)CCNC(CCC)CCC
InChI:   InChI=1/C19H31NO2/c1-4-10-17(11-5-2)20-14-15-22-19(21)18(6-3)16-12-8-7-9-13-16/h7-9,12-13,17-18,20H,4-6,10-11,14-15H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.462 g/mol  logS: -4.40041  SlogP: 4.2818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637083  Sterimol/B1: 2.41921  Sterimol/B2: 3.96565  Sterimol/B3: 4.11506
  Sterimol/B4: 7.81706  Sterimol/L: 18.649 
 
 Surface and Volume Properties
  Accessible surface: 641.173  Positive charged surface: 467.471  Negative charged surface: 173.702  Volume: 345
  Hydrophobic surface: 537.794  Hydrophilic surface: 103.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03468398
PUBCHEM-ZINC05972868