MMsINC Database Search


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MMsINC code: MMs01728698

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

OC(C(=O)c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H13NO2/c18-15(11-6-2-1-3-7-11)16(19)13-10-17-14-9-5-4-8-12(13)14/h1-10,16-17,19H/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9139 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -3.54505	SlogP: 3.1797	Reactive groups: 0

Topological Properties
Globularity: 0.120863	Sterimol/B1: 3.44287	Sterimol/B2: 3.51005	Sterimol/B3: 3.82082
Sterimol/B4: 6.09662	Sterimol/L: 12.897

Surface and Volume Properties
Accessible surface: 453.992	Positive charged surface: 234.749	Negative charged surface: 215.312	Volume: 245.25
Hydrophobic surface: 340.721	Hydrophilic surface: 113.271

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.