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OAKWOOD-ZINC04299282

 MMsINC code: MMs02552891
Type: Neutral
Formula: C16H23NO5
SMILES:   O(C(C)(C)C)C(=O)NC(C(O)c1ccc(cc1)CC)C(O)=O
InChI:   InChI=1/C16H23NO5/c1-5-10-6-8-11(9-7-10)13(18)12(14(19)20)17-15(21)22-16(2,3)4/h6-9,12-13,18H,5H2,1-4H3,(H,17,21)(H,19,20)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.362 g/mol  logS: -3.3719  SlogP: 2.35577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104136  Sterimol/B1: 2.98052  Sterimol/B2: 3.25717  Sterimol/B3: 3.76381
  Sterimol/B4: 8.43917  Sterimol/L: 14.7529 
 
 Surface and Volume Properties
  Accessible surface: 568.199  Positive charged surface: 361.223  Negative charged surface: 206.975  Volume: 302.125
  Hydrophobic surface: 354.236  Hydrophilic surface: 213.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02552892
OAKWOOD-ZINC04299282