MMsINC Database Search


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MMsINC code: MMs03028460

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

Oc1c(cccc1C(=O)N)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0856 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -3.70143	SlogP: 2.1581	Reactive groups: 0

Topological Properties
Globularity: 0.0447863	Sterimol/B1: 2.74276	Sterimol/B2: 2.88189	Sterimol/B3: 3.58133
Sterimol/B4: 5.04073	Sterimol/L: 13.3043

Surface and Volume Properties
Accessible surface: 417.229	Positive charged surface: 230.239	Negative charged surface: 182.203	Volume: 204.5
Hydrophobic surface: 289.421	Hydrophilic surface: 127.808

Pharmacophoric Properties
Hydrogen bond donors: 2	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.