MMsINC Database Search


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MMsINC code: MMs00598135

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1ccccc1C(=O)Nc1ccccc1C

InChI:

InChI=1/C14H13NO2/c1-10-6-2-4-8-12(10)15-14(17)11-7-3-5-9-13(11)16/h2-9,16H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5515 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.15339	SlogP: 2.95292	Reactive groups: 0

Topological Properties
Globularity: 0.0259484	Sterimol/B1: 2.07571	Sterimol/B2: 2.3014	Sterimol/B3: 3.03433
Sterimol/B4: 6.56644	Sterimol/L: 14.0681

Surface and Volume Properties
Accessible surface: 444.826	Positive charged surface: 254.204	Negative charged surface: 190.622	Volume: 226
Hydrophobic surface: 379.844	Hydrophilic surface: 64.982

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.