MMsINC Database Search


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MMsINC code: MMs03084932

Type: Ionized
Formula: C₁₇H₁₃O₄-

SMILES:

O=C(\C=C(/O)\C(=O)[O-])c1cc(ccc1)Cc1ccccc1

InChI:

InChI=1/C17H14O4/c18-15(11-16(19)17(20)21)14-8-4-7-13(10-14)9-12-5-2-1-3-6-12/h1-8,10-11,19H,9H2,(H,20,21)/p-1/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7506 kcal/mol

Physical Properties
Molecular Weight: 281.287 g/mol	logS: -4.24236	SlogP: 1.65187	Reactive groups: 1

Topological Properties
Globularity: 0.108409	Sterimol/B1: 2.77053	Sterimol/B2: 3.03989	Sterimol/B3: 4.94587
Sterimol/B4: 7.03355	Sterimol/L: 15.4088

Surface and Volume Properties
Accessible surface: 521.635	Positive charged surface: 255.649	Negative charged surface: 265.985	Volume: 268
Hydrophobic surface: 359.806	Hydrophilic surface: 161.829

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03084928
PUBCHEM-ZINC03943413