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PUBCHEM-ZINC05723101

 MMsINC code: MMs03359606
Type: Neutral
Formula: C16H23NO5
SMILES:   O(C)c1ccc(cc1)C(C(NC(OC(C)(C)C)=O)C(O)=O)C
InChI:   InChI=1/C16H23NO5/c1-10(11-6-8-12(21-5)9-7-11)13(14(18)19)17-15(20)22-16(2,3)4/h6-10,13H,1-5H3,(H,17,20)(H,18,19)/t10-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.362 g/mol  logS: -2.89892  SlogP: 2.7766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144703  Sterimol/B1: 2.78727  Sterimol/B2: 3.3584  Sterimol/B3: 4.55179
  Sterimol/B4: 9.20311  Sterimol/L: 12.8894 
 
 Surface and Volume Properties
  Accessible surface: 571.229  Positive charged surface: 388.94  Negative charged surface: 182.289  Volume: 302.125
  Hydrophobic surface: 381.768  Hydrophilic surface: 189.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03359607
PUBCHEM-ZINC05723101