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PUBCHEM-ZINC03603606

 MMsINC code: MMs03019727
Type: Neutral
Formula: C19H31NO
SMILES:   Oc1cc(ccc1)C1(CCN(C1)CCCCCC)CCC
InChI:   InChI=1/C19H31NO/c1-3-5-6-7-13-20-14-12-19(16-20,11-4-2)17-9-8-10-18(21)15-17/h8-10,15,21H,3-7,11-14,16H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.463 g/mol  logS: -4.48787  SlogP: 4.7161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781253  Sterimol/B1: 3.16497  Sterimol/B2: 4.50847  Sterimol/B3: 4.81349
  Sterimol/B4: 5.98707  Sterimol/L: 17.6028 
 
 Surface and Volume Properties
  Accessible surface: 605.522  Positive charged surface: 454.533  Negative charged surface: 150.989  Volume: 325.375
  Hydrophobic surface: 503.571  Hydrophilic surface: 101.951
 
 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


MMs03019728
PUBCHEM-ZINC03603606