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PUBCHEM-ZINC00246008

 MMsINC code: MMs02645135
Type: Neutral
Formula: C18H27NO5
SMILES:   O(CCC(C)C)c1cc(OCC(=O)NC(C(C)C)C(O)=O)ccc1
InChI:   InChI=1/C18H27NO5/c1-12(2)8-9-23-14-6-5-7-15(10-14)24-11-16(20)19-17(13(3)4)18(21)22/h5-7,10,12-13,17H,8-9,11H2,1-4H3,(H,19,20)(H,21,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.416 g/mol  logS: -3.94422  SlogP: 2.7157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291921  Sterimol/B1: 2.84559  Sterimol/B2: 3.15037  Sterimol/B3: 4.83246
  Sterimol/B4: 5.56072  Sterimol/L: 21.6306 
 
 Surface and Volume Properties
  Accessible surface: 649.583  Positive charged surface: 434.841  Negative charged surface: 214.742  Volume: 337.5
  Hydrophobic surface: 443.422  Hydrophilic surface: 206.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02645136
PUBCHEM-ZINC00246008