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PUBCHEM-ZINC04976746

 MMsINC code: MMs03187062
Type: Ionized
Formula: C18H23O4-
SMILES:   O(C(=O)c1ccccc1C(=O)[O-])C1CC(CCC1C(C)C)C
InChI:   InChI=1/C18H24O4/c1-11(2)13-9-8-12(3)10-16(13)22-18(21)15-7-5-4-6-14(15)17(19)20/h4-7,11-13,16H,8-10H2,1-3H3,(H,19,20)/p-1/t12-,13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.378 g/mol  logS: -5.21503  SlogP: 2.6677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188088  Sterimol/B1: 2.28589  Sterimol/B2: 3.5771  Sterimol/B3: 4.54422
  Sterimol/B4: 8.41173  Sterimol/L: 12.6019 
 
 Surface and Volume Properties
  Accessible surface: 523.175  Positive charged surface: 326.4  Negative charged surface: 196.776  Volume: 307.75
  Hydrophobic surface: 393.907  Hydrophilic surface: 129.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03187061
PUBCHEM-ZINC04976746