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PUBCHEM-ZINC02386086

 MMsINC code: MMs02886508
Type: Neutral
Formula: C18H27NO5
SMILES:   O(C(C)(C)C)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C18H27NO5/c1-17(2,3)23-13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)24-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.416 g/mol  logS: -3.67878  SlogP: 3.38427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935737  Sterimol/B1: 3.21068  Sterimol/B2: 3.61969  Sterimol/B3: 4.12107
  Sterimol/B4: 8.31243  Sterimol/L: 15.0554 
 
 Surface and Volume Properties
  Accessible surface: 621.424  Positive charged surface: 405.572  Negative charged surface: 215.852  Volume: 335.125
  Hydrophobic surface: 398.694  Hydrophilic surface: 222.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02886509
PUBCHEM-ZINC02386086