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IFLAB-ZINC00129843

 MMsINC code: MMs01974597
Type: Neutral
Formula: C18H25NO5
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)C1CCCCC1C(O)=O
InChI:   InChI=1/C18H25NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.4 g/mol  logS: -2.78486  SlogP: 2.25347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783068  Sterimol/B1: 2.49166  Sterimol/B2: 2.54978  Sterimol/B3: 5.07125
  Sterimol/B4: 7.29584  Sterimol/L: 16.6724 
 
 Surface and Volume Properties
  Accessible surface: 610.087  Positive charged surface: 467.241  Negative charged surface: 142.846  Volume: 324.125
  Hydrophobic surface: 490.395  Hydrophilic surface: 119.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01974598
IFLAB-ZINC00129843