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IBS-ZINC02448288

 MMsINC code: MMs01867626
Type: Ionized
Formula: C17H25O3-
SMILES:   O(C(C)C)c1ccc(cc1)C(CCC(C)C)CC(=O)[O-]
InChI:   InChI=1/C17H26O3/c1-12(2)5-6-15(11-17(18)19)14-7-9-16(10-8-14)20-13(3)4/h7-10,12-13,15H,5-6,11H2,1-4H3,(H,18,19)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.384 g/mol  logS: -4.83902  SlogP: 3.1336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113304  Sterimol/B1: 2.63082  Sterimol/B2: 3.12689  Sterimol/B3: 4.9474
  Sterimol/B4: 8.5578  Sterimol/L: 14.7783 
 
 Surface and Volume Properties
  Accessible surface: 566.447  Positive charged surface: 376.865  Negative charged surface: 189.582  Volume: 299.25
  Hydrophobic surface: 401.994  Hydrophilic surface: 164.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01867625
IBS-ZINC02448288