MMsINC Database Search


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MMsINC code: MMs02901244

Type: Ionized
Formula: C₁₇H₉O₄-

SMILES:

O=C1c2c(cccc2)C(=O)C1=Cc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H10O4/c18-15-12-3-1-2-4-13(12)16(19)14(15)9-10-5-7-11(8-6-10)17(20)21/h1-9H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4373 kcal/mol

Physical Properties
Molecular Weight: 277.255 g/mol	logS: -4.6567	SlogP: 1.5127	Reactive groups: 1

Topological Properties
Globularity: 0.0581283	Sterimol/B1: 3.30729	Sterimol/B2: 3.72574	Sterimol/B3: 3.84946
Sterimol/B4: 4.92209	Sterimol/L: 15.7816

Surface and Volume Properties
Accessible surface: 479.745	Positive charged surface: 224.816	Negative charged surface: 254.928	Volume: 251.125
Hydrophobic surface: 318.875	Hydrophilic surface: 160.87

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02901243
PUBCHEM-ZINC02561649