MMsINC Database Search


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MMsINC code: MMs02379931

Type: Neutral
Formula: C₁₆H₁₁NO₂

SMILES:

O1C(c2c(cccc2)C1=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H11NO2/c18-16-12-7-2-1-6-11(12)15(19-16)13-9-17-14-8-4-3-5-10(13)14/h1-9,15,17H/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0701 kcal/mol

Physical Properties
Molecular Weight: 249.269 g/mol	logS: -3.94681	SlogP: 3.5232	Reactive groups: 0

Topological Properties
Globularity: 0.111706	Sterimol/B1: 2.94992	Sterimol/B2: 3.05569	Sterimol/B3: 3.70276
Sterimol/B4: 5.93905	Sterimol/L: 12.9955

Surface and Volume Properties
Accessible surface: 447.517	Positive charged surface: 225.164	Negative charged surface: 219.018	Volume: 237.5
Hydrophobic surface: 334.724	Hydrophilic surface: 112.793

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.