MMsINC Database Search


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MMsINC code: MMs02294820

Type: Neutral
Formula: C₁₀H₇NO₃

SMILES:

O=C1N(CC=O)C(=O)c2c1cccc2

InChI:

InChI=1/C10H7NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h1-4,6H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3992 kcal/mol

Physical Properties
Molecular Weight: 189.17 g/mol	logS: -1.96728	SlogP: 0.4815	Reactive groups: 1

Topological Properties
Globularity: 0.0526636	Sterimol/B1: 2.71316	Sterimol/B2: 2.88434	Sterimol/B3: 3.34891
Sterimol/B4: 4.64617	Sterimol/L: 11.6534

Surface and Volume Properties
Accessible surface: 367.701	Positive charged surface: 197.331	Negative charged surface: 170.369	Volume: 169
Hydrophobic surface: 217.182	Hydrophilic surface: 150.519

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.