MMsINC Database Search


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MMsINC code: MMs01730005

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

OC(=O)c1ccccc1-c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C15H11NO2/c17-15(18)12-7-3-2-6-11(12)14-9-10-5-1-4-8-13(10)16-14/h1-9,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1299 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -4.03936	SlogP: 3.5331	Reactive groups: 0

Topological Properties
Globularity: 0.0455797	Sterimol/B1: 2.46425	Sterimol/B2: 3.22256	Sterimol/B3: 3.61273
Sterimol/B4: 5.73571	Sterimol/L: 13.8417

Surface and Volume Properties
Accessible surface: 443.678	Positive charged surface: 248.379	Negative charged surface: 189.97	Volume: 227.625
Hydrophobic surface: 353.487	Hydrophilic surface: 90.191

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01730006
IBS-ZINC00103501