MMsINC Database Search


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MMsINC code: MMs00458084

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O(Cc1ccccc1)C=1C=C(NC(=O)C=1)C

InChI:

InChI=1/C13H13NO2/c1-10-7-12(8-13(15)14-10)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2344 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.85081	SlogP: 2.3871	Reactive groups: 0

Topological Properties
Globularity: 0.074612	Sterimol/B1: 2.36685	Sterimol/B2: 3.61323	Sterimol/B3: 3.62172
Sterimol/B4: 6.28452	Sterimol/L: 14.4373

Surface and Volume Properties
Accessible surface: 447.664	Positive charged surface: 253.174	Negative charged surface: 194.49	Volume: 214.125
Hydrophobic surface: 364.066	Hydrophilic surface: 83.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.