MMsINC Database Search


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MMsINC code: MMs02310908

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

OC(=O)Cc1cc(ncc1)-c1ccccc1

InChI:

InChI=1/C13H11NO2/c15-13(16)9-10-6-7-14-12(8-10)11-4-2-1-3-5-11/h1-8H,9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5328 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.55279	SlogP: 2.37567	Reactive groups: 0

Topological Properties
Globularity: 0.0417062	Sterimol/B1: 2.92713	Sterimol/B2: 3.27242	Sterimol/B3: 3.38229
Sterimol/B4: 5.95845	Sterimol/L: 13.3706

Surface and Volume Properties
Accessible surface: 428.7	Positive charged surface: 255.41	Negative charged surface: 167.755	Volume: 206.75
Hydrophobic surface: 321.668	Hydrophilic surface: 107.032

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02310909
NCID-ZINC01675574