MMsINC Database Search


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MMsINC code: MMs02954536

Type: Ionized
Formula: C₁₇H₁₃O₄-

SMILES:

O1c2c(cc(cc2)C)C(=O)CC1c1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H14O4/c1-10-6-7-15-13(8-10)14(18)9-16(21-15)11-4-2-3-5-12(11)17(19)20/h2-8,16H,9H2,1H3,(H,19,20)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9805 kcal/mol

Physical Properties
Molecular Weight: 281.287 g/mol	logS: -4.2426	SlogP: 2.16052	Reactive groups: 0

Topological Properties
Globularity: 0.0818319	Sterimol/B1: 3.85904	Sterimol/B2: 3.92017	Sterimol/B3: 4.11848
Sterimol/B4: 4.46108	Sterimol/L: 15.1055

Surface and Volume Properties
Accessible surface: 496.263	Positive charged surface: 254.017	Negative charged surface: 242.247	Volume: 262
Hydrophobic surface: 379.592	Hydrophilic surface: 116.671

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02954535
PUBCHEM-ZINC02887912