MMsINC Database Search


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MMsINC code: MMs02770455

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

O=Cc1c2c([nH]c1-c1ccc(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1216 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -4.54999	SlogP: 3.95582	Reactive groups: 1

Topological Properties
Globularity: 0.0277585	Sterimol/B1: 2.74595	Sterimol/B2: 2.74958	Sterimol/B3: 3.99568
Sterimol/B4: 5.05156	Sterimol/L: 14.7614

Surface and Volume Properties
Accessible surface: 459.727	Positive charged surface: 250.265	Negative charged surface: 203.565	Volume: 237.625
Hydrophobic surface: 384.993	Hydrophilic surface: 74.734

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.