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PUBCHEM-ZINC05575033

 MMsINC code: MMs03311338
Type: Ionized
Formula: C18H25O3-
SMILES:   O1CCC(CC1(CC)C)C(CC(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C18H26O3/c1-4-18(3)12-15(9-10-21-18)16(11-17(19)20)14-7-5-13(2)6-8-14/h5-8,15-16H,4,9-12H2,1-3H3,(H,19,20)/p-1/t15-,16+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.395 g/mol  logS: -3.53414  SlogP: 2.81392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126792  Sterimol/B1: 2.48276  Sterimol/B2: 2.5074  Sterimol/B3: 4.73452
  Sterimol/B4: 7.30931  Sterimol/L: 15.0284 
 
 Surface and Volume Properties
  Accessible surface: 545.502  Positive charged surface: 357.386  Negative charged surface: 188.116  Volume: 306.75
  Hydrophobic surface: 421.218  Hydrophilic surface: 124.284
 
 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:


MMs03311337
PUBCHEM-ZINC05575033