MMsINC Database Search


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MMsINC code: MMs02677331

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

Oc1cc2c(cc1)cccc2NC(=O)c1ccccc1

InChI:

InChI=1/C17H13NO2/c19-14-10-9-12-7-4-8-16(15(12)11-14)18-17(20)13-5-2-1-3-6-13/h1-11,19H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0455 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -4.8708	SlogP: 3.7977	Reactive groups: 0

Topological Properties
Globularity: 0.0123724	Sterimol/B1: 2.45778	Sterimol/B2: 2.64715	Sterimol/B3: 4.41961
Sterimol/B4: 6.15833	Sterimol/L: 14.7313

Surface and Volume Properties
Accessible surface: 486.732	Positive charged surface: 254.145	Negative charged surface: 223.12	Volume: 253.625
Hydrophobic surface: 404.98	Hydrophilic surface: 81.752

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.