MMsINC Database Search


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MMsINC code: MMs02658035

Type: Neutral
Formula: C₁₂H₇NO₃

SMILES:

O=C1C=CC=2n3c1cc(c3C=CC=2)C(O)=O

InChI:

InChI=1/C12H7NO3/c14-11-5-4-7-2-1-3-9-8(12(15)16)6-10(11)13(7)9/h1-6H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9049 kcal/mol

Physical Properties
Molecular Weight: 213.192 g/mol	logS: -2.15651	SlogP: 1.8065	Reactive groups: 1

Topological Properties
Globularity: 2.35131e-07	Sterimol/B1: 2.09711	Sterimol/B2: 2.09817	Sterimol/B3: 2.56349
Sterimol/B4: 7.85626	Sterimol/L: 11.6096

Surface and Volume Properties
Accessible surface: 379.403	Positive charged surface: 171.929	Negative charged surface: 207.475	Volume: 187.375
Hydrophobic surface: 232.985	Hydrophilic surface: 146.418

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

MMs02658036
PUBCHEM-ZINC00336867