MMsINC Database Search


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MMsINC code: MMs03266391

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1ccccc1C(=O)\C=C\c1n(ccc1)C

InChI:

InChI=1/C14H13NO2/c1-15-10-4-5-11(15)8-9-14(17)12-6-2-3-7-13(12)16/h2-10,16H,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8792 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -2.09171	SlogP: 2.986	Reactive groups: 1

Topological Properties
Globularity: 0.00777207	Sterimol/B1: 2.09577	Sterimol/B2: 2.50247	Sterimol/B3: 2.60715
Sterimol/B4: 6.07791	Sterimol/L: 14.5557

Surface and Volume Properties
Accessible surface: 456.123	Positive charged surface: 261.668	Negative charged surface: 194.455	Volume: 228.25
Hydrophobic surface: 363.468	Hydrophilic surface: 92.655

Pharmacophoric Properties
Hydrogen bond donors: 1	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.