MMsINC Database Search


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MMsINC code: MMs02307062

Type: Neutral
Formula: C₁₄H₉NO₄

SMILES:

OC(=O)c1cc2c3cc(ccc3[nH]c2cc1)C(O)=O

InChI:

InChI=1/C14H9NO4/c16-13(17)7-1-3-11-9(5-7)10-6-8(14(18)19)2-4-12(10)15-11/h1-6,15H,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5562 kcal/mol

Physical Properties
Molecular Weight: 255.229 g/mol	logS: -3.46026	SlogP: 2.7175	Reactive groups: 0

Topological Properties
Globularity: 8.08142e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09905	Sterimol/B3: 3.73631
Sterimol/B4: 5.32127	Sterimol/L: 14.6393

Surface and Volume Properties
Accessible surface: 446.22	Positive charged surface: 227.041	Negative charged surface: 207.455	Volume: 223.625
Hydrophobic surface: 231.922	Hydrophilic surface: 214.298

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02307063
NCID-ZINC01671063