MMsINC Database Search


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MMsINC code: MMs02543279

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

O(C(=O)c1ccccc1N)c1ccccc1

InChI:

InChI=1/C13H11NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9276 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -3.21982	SlogP: 2.488	Reactive groups: 0

Topological Properties
Globularity: 0.0722465	Sterimol/B1: 3.40706	Sterimol/B2: 3.48379	Sterimol/B3: 4.04241
Sterimol/B4: 4.30647	Sterimol/L: 14.1233

Surface and Volume Properties
Accessible surface: 432.686	Positive charged surface: 249.892	Negative charged surface: 182.794	Volume: 205.75
Hydrophobic surface: 360.69	Hydrophilic surface: 71.996

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