MMsINC Database Search


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MMsINC code: MMs02758093

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

O(C)c1cc2c(cc(nc2)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6156 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -4.45018	SlogP: 3.9104	Reactive groups: 0

Topological Properties
Globularity: 0.00338432	Sterimol/B1: 2.37408	Sterimol/B2: 2.37631	Sterimol/B3: 3.67123
Sterimol/B4: 4.91987	Sterimol/L: 16.4152

Surface and Volume Properties
Accessible surface: 469.093	Positive charged surface: 286.223	Negative charged surface: 166.082	Volume: 239.125
Hydrophobic surface: 444.879	Hydrophilic surface: 24.214

Pharmacophoric Properties
Hydrogen bond donors: 0	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.