MMsINC Database Search


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MMsINC code: MMs00777956

Type: Ionized
Formula: C₁₇H₁₃O₄-

SMILES:

OC(=O)C1C(C1C(=O)[O-])(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)/p-1/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7939 kcal/mol

Physical Properties
Molecular Weight: 281.287 g/mol	logS: -2.85086	SlogP: 1.0532	Reactive groups: 0

Topological Properties
Globularity: 0.378047	Sterimol/B1: 2.331	Sterimol/B2: 3.59754	Sterimol/B3: 5.27321
Sterimol/B4: 8.32977	Sterimol/L: 11.5632

Surface and Volume Properties
Accessible surface: 476.8	Positive charged surface: 246.072	Negative charged surface: 230.728	Volume: 263.375
Hydrophobic surface: 334.603	Hydrophilic surface: 142.197

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

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:

MMs00777955
CHEMBRIDGE-ZINC04700945