MMsINC Database Search


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MMsINC code: MMs01509522

Type: Neutral
Formula: C₁₂H₇NO₃

SMILES:

o1cccc1C(Oc1ccc(cc1)C#N)=O

InChI:

InChI=1/C12H7NO3/c13-8-9-3-5-10(6-4-9)16-12(14)11-2-1-7-15-11/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1292 kcal/mol

Physical Properties
Molecular Weight: 213.192 g/mol	logS: -3.60144	SlogP: 2.37048	Reactive groups: 0

Topological Properties
Globularity: 0.0465875	Sterimol/B1: 2.88832	Sterimol/B2: 3.22214	Sterimol/B3: 3.35677
Sterimol/B4: 3.87427	Sterimol/L: 15.4719

Surface and Volume Properties
Accessible surface: 427.824	Positive charged surface: 198.989	Negative charged surface: 228.835	Volume: 196
Hydrophobic surface: 299.336	Hydrophilic surface: 128.488

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