MMsINC Database Search


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MMsINC code: MMs03215111

Type: Neutral
Formula: C₁₀H₉NO₃

SMILES:

O=C(C(N=O)C(=O)C)c1ccccc1

InChI:

InChI=1/C10H9NO3/c1-7(12)9(11-14)10(13)8-5-3-2-4-6-8/h2-6,9H,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9597 kcal/mol

Physical Properties
Molecular Weight: 191.186 g/mol	logS: -2.45592	SlogP: 1.5933	Reactive groups: 0

Topological Properties
Globularity: 0.0982653	Sterimol/B1: 2.14712	Sterimol/B2: 3.28287	Sterimol/B3: 4.5929
Sterimol/B4: 4.8512	Sterimol/L: 11.7107

Surface and Volume Properties
Accessible surface: 384.978	Positive charged surface: 169.4	Negative charged surface: 215.577	Volume: 177.875
Hydrophobic surface: 319.66	Hydrophilic surface: 65.318

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.