MMsINC Database Search


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MMsINC code: MMs02400208

Type: Neutral
Formula: C₁₁H₉NO₂

SMILES:

OC(=O)\C=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7475 kcal/mol

Physical Properties
Molecular Weight: 187.198 g/mol	logS: -2.15	SlogP: 2.2657	Reactive groups: 0

Topological Properties
Globularity: 0.0764732	Sterimol/B1: 2.55276	Sterimol/B2: 2.65149	Sterimol/B3: 3.32031
Sterimol/B4: 5.37179	Sterimol/L: 12.1408

Surface and Volume Properties
Accessible surface: 375.624	Positive charged surface: 205.572	Negative charged surface: 165.445	Volume: 179.125
Hydrophobic surface: 252.723	Hydrophilic surface: 122.901

Pharmacophoric Properties
Hydrogen bond donors: 3	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.