MMsINC Database Search


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MMsINC code: MMs02875121

Type: Ionized
Formula: C₁₇H₁₅O₄-

SMILES:

OCCc1cc(ccc1)-c1cc(ccc1)CC(=O)C(=O)[O-]

InChI:

InChI=1/C17H16O4/c18-8-7-12-3-1-5-14(9-12)15-6-2-4-13(10-15)11-16(19)17(20)21/h1-6,9-10,18H,7-8,11H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4524 kcal/mol

Physical Properties
Molecular Weight: 283.303 g/mol	logS: -4.26642	SlogP: 0.74984	Reactive groups: 0

Topological Properties
Globularity: 0.143206	Sterimol/B1: 2.55864	Sterimol/B2: 3.5865	Sterimol/B3: 5.80973
Sterimol/B4: 6.43078	Sterimol/L: 15.7591

Surface and Volume Properties
Accessible surface: 539.316	Positive charged surface: 298.557	Negative charged surface: 235.548	Volume: 274.125
Hydrophobic surface: 357.237	Hydrophilic surface: 182.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02875120
PUBCHEM-ZINC02135912