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VITASM-ZINC04704304

 MMsINC code: MMs03958860
Type: Neutral
Formula: C22H34N2O4
SMILES:   O(C(=O)C(NC(=O)CCC(=O)NC(CCCCCC)C)Cc1ccccc1)C
InChI:   InChI=1/C22H34N2O4/c1-4-5-6-8-11-17(2)23-20(25)14-15-21(26)24-19(22(27)28-3)16-18-12-9-7-10-13-18/h7,9-10,12-13,17,19H,4-6,8,11,14-16H2,1-3H3,(H,23,25)(H,24,26)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.524 g/mol  logS: -4.85413  SlogP: 3.14217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744428  Sterimol/B1: 3.09906  Sterimol/B2: 3.47931  Sterimol/B3: 6.03701
  Sterimol/B4: 9.17985  Sterimol/L: 19.4216 
 
 Surface and Volume Properties
  Accessible surface: 772.19  Positive charged surface: 555.11  Negative charged surface: 217.08  Volume: 407.125
  Hydrophobic surface: 631.987  Hydrophilic surface: 140.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.