MMsINC Database Search


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MMsINC code: MMs01548613

Type: Neutral
Formula: C₁₂H₉NO₃

SMILES:

O1c2cc(OC(C#N)C)ccc2C=CC1=O

InChI:

InChI=1/C12H9NO3/c1-8(7-13)15-10-4-2-9-3-5-12(14)16-11(9)6-10/h2-6,8H,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6506 kcal/mol

Physical Properties
Molecular Weight: 215.208 g/mol	logS: -3.52596	SlogP: 1.90968	Reactive groups: 0

Topological Properties
Globularity: 0.0498157	Sterimol/B1: 2.1973	Sterimol/B2: 3.70978	Sterimol/B3: 4.2565
Sterimol/B4: 5.44995	Sterimol/L: 13.6557

Surface and Volume Properties
Accessible surface: 413.329	Positive charged surface: 215.813	Negative charged surface: 197.516	Volume: 199.5
Hydrophobic surface: 243.108	Hydrophilic surface: 170.221

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.