MMsINC Database Search


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MMsINC code: MMs02817678

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O(Cc1cc2c(nc1C)cccc2)C(=O)C

InChI:

InChI=1/C13H13NO2/c1-9-12(8-16-10(2)15)7-11-5-3-4-6-13(11)14-9/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.768 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.6759	SlogP: 2.87272	Reactive groups: 0

Topological Properties
Globularity: 0.0172625	Sterimol/B1: 2.17579	Sterimol/B2: 2.37578	Sterimol/B3: 2.51194
Sterimol/B4: 7.67327	Sterimol/L: 13.6016

Surface and Volume Properties
Accessible surface: 442.101	Positive charged surface: 257.621	Negative charged surface: 178.889	Volume: 213.125
Hydrophobic surface: 377.514	Hydrophilic surface: 64.587

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.