MMsINC Database Search


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MMsINC code: MMs01273125

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

O(C)c1cc2c(cc1C(=O)N)cccc2

InChI:

InChI=1/C12H11NO2/c1-15-11-7-9-5-3-2-4-8(9)6-10(11)12(13)14/h2-7H,1H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4016 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -3.56526	SlogP: 1.9473	Reactive groups: 0

Topological Properties
Globularity: 0.00968829	Sterimol/B1: 1.969	Sterimol/B2: 2.37375	Sterimol/B3: 2.37634
Sterimol/B4: 7.5382	Sterimol/L: 11.3156

Surface and Volume Properties
Accessible surface: 399.881	Positive charged surface: 250.064	Negative charged surface: 138.746	Volume: 194.5
Hydrophobic surface: 299.429	Hydrophilic surface: 100.452

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.