MMsINC Database Search


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MMsINC code: MMs02246072

Type: Neutral
Formula: C₁₃H₉NO₃

SMILES:

o1c2cc([nH]c2cc1-c1ccccc1)C(O)=O

InChI:

InChI=1/C13H9NO3/c15-13(16)10-7-12-9(14-10)6-11(17-12)8-4-2-1-3-5-8/h1-7,14H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7157 kcal/mol

Physical Properties
Molecular Weight: 227.219 g/mol	logS: -3.75973	SlogP: 3.1261	Reactive groups: 0

Topological Properties
Globularity: 1.20315e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09865	Sterimol/B3: 3.61652
Sterimol/B4: 3.78767	Sterimol/L: 15.4767

Surface and Volume Properties
Accessible surface: 435.022	Positive charged surface: 224.056	Negative charged surface: 210.966	Volume: 206.875
Hydrophobic surface: 296.953	Hydrophilic surface: 138.069

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs02246073
NCID-ZINC01591369