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PUBCHEM-ZINC01997734

 MMsINC code: MMs02840321
Type: Neutral
Formula: C19H29NO2
SMILES:   O(C(=O)c1ccc(cc1)C(C)C)CCCN1CCCCC1C
InChI:   InChI=1/C19H29NO2/c1-15(2)17-8-10-18(11-9-17)19(21)22-14-6-13-20-12-5-4-7-16(20)3/h8-11,15-16H,4-7,12-14H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.446 g/mol  logS: -4.45199  SlogP: 4.2313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365499  Sterimol/B1: 2.50692  Sterimol/B2: 2.76886  Sterimol/B3: 4.54071
  Sterimol/B4: 6.27871  Sterimol/L: 18.7195 
 
 Surface and Volume Properties
  Accessible surface: 621.153  Positive charged surface: 457.085  Negative charged surface: 164.068  Volume: 330
  Hydrophobic surface: 525.542  Hydrophilic surface: 95.611
 
 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


MMs02840322
PUBCHEM-ZINC01997734