MMsINC Database Search


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MMsINC code: MMs03866927

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

O=Cc1c2cc(ccc2[nH]c1)-c1ccccc1C

InChI:

InChI=1/C16H13NO/c1-11-4-2-3-5-14(11)12-6-7-16-15(8-12)13(10-18)9-17-16/h2-10,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1073 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -4.58119	SlogP: 3.95582	Reactive groups: 1

Topological Properties
Globularity: 0.0803796	Sterimol/B1: 2.30809	Sterimol/B2: 2.55996	Sterimol/B3: 4.143
Sterimol/B4: 6.10461	Sterimol/L: 13.7223

Surface and Volume Properties
Accessible surface: 454.058	Positive charged surface: 248.903	Negative charged surface: 197.006	Volume: 236.5
Hydrophobic surface: 340.085	Hydrophilic surface: 113.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.