MMsINC Database Search


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MMsINC code: MMs02249180

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

Oc1ccc2c(c3c(cc2)cccc3)c1NC(=O)C

InChI:

InChI=1/C16H13NO2/c1-10(18)17-16-14(19)9-8-12-7-6-11-4-2-3-5-13(11)15(12)16/h2-9,19H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.166 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.98814	SlogP: 3.657	Reactive groups: 0

Topological Properties
Globularity: 0.0550555	Sterimol/B1: 2.54359	Sterimol/B2: 2.98315	Sterimol/B3: 3.06237
Sterimol/B4: 8.32935	Sterimol/L: 11.0128

Surface and Volume Properties
Accessible surface: 441.002	Positive charged surface: 234.773	Negative charged surface: 187.725	Volume: 241.625
Hydrophobic surface: 354.509	Hydrophilic surface: 86.493

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.