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PUBCHEM-ZINC05523270

 MMsINC code: MMs03296688
Type: Neutral
Formula: C22H37NO3
SMILES:   OC(=O)C1CC(C)=C(CC1C(=O)NC1CCCCCCCCCCC1)C
InChI:   InChI=1/C22H37NO3/c1-16-14-19(20(22(25)26)15-17(16)2)21(24)23-18-12-10-8-6-4-3-5-7-9-11-13-18/h18-20H,3-15H2,1-2H3,(H,23,24)(H,25,26)/t19-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=138.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.542 g/mol  logS: -4.91367  SlogP: 5.2231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252215  Sterimol/B1: 2.01711  Sterimol/B2: 4.63629  Sterimol/B3: 5.30833
  Sterimol/B4: 8.73408  Sterimol/L: 13.3027 
 
 Surface and Volume Properties
  Accessible surface: 602.638  Positive charged surface: 440.534  Negative charged surface: 162.104  Volume: 384.625
  Hydrophobic surface: 506.969  Hydrophilic surface: 95.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03296689
PUBCHEM-ZINC05523270