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MMsINC code: MMs02851698

Type: Ionized
Formula: C₁₇H₁₅O₄-

SMILES:

O(C(C)c1ccc(cc1)C)C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H16O4/c1-11-7-9-13(10-8-11)12(2)21-17(20)15-6-4-3-5-14(15)16(18)19/h3-10,12H,1-2H3,(H,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8006 kcal/mol

Physical Properties
Molecular Weight: 283.303 g/mol	logS: -4.56549	SlogP: 2.37202	Reactive groups: 0

Topological Properties
Globularity: 0.136082	Sterimol/B1: 2.39667	Sterimol/B2: 4.09065	Sterimol/B3: 4.65024
Sterimol/B4: 5.72295	Sterimol/L: 15.0798

Surface and Volume Properties
Accessible surface: 527.556	Positive charged surface: 268.362	Negative charged surface: 259.194	Volume: 274.625
Hydrophobic surface: 407.558	Hydrophilic surface: 119.998

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

search links for this molecule:

Parent related molecule:

MMs02851697
PUBCHEM-ZINC02015343