MMsINC Database Search


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MMsINC code: MMs00541103

Type: Neutral
Formula: C₁₀H₇NO₃

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1C=O

InChI:

InChI=1/C10H7NO3/c12-5-7-6-3-1-2-4-8(6)11-9(7)10(13)14/h1-5,11H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3458 kcal/mol

Physical Properties
Molecular Weight: 189.17 g/mol	logS: -1.80321	SlogP: 1.6786	Reactive groups: 1

Topological Properties
Globularity: 1.18812e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09834	Sterimol/B3: 4.02306
Sterimol/B4: 4.68428	Sterimol/L: 11.3344

Surface and Volume Properties
Accessible surface: 360.629	Positive charged surface: 196.422	Negative charged surface: 158.363	Volume: 168.625
Hydrophobic surface: 192.227	Hydrophilic surface: 168.402

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00541104
CHEMBLOCK-ZINC03913669