MMsINC Database Search


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MMsINC code: MMs02334537

Type: Neutral
Formula: C₁₉H₁₃NO₂

SMILES:

OC(=O)c1ccccc1-n1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C19H13NO2/c21-19(22)15-9-3-6-12-18(15)20-16-10-4-1-7-13(16)14-8-2-5-11-17(14)20/h1-12H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8486 kcal/mol

Physical Properties
Molecular Weight: 287.318 g/mol	logS: -5.20873	SlogP: 4.4819	Reactive groups: 0

Topological Properties
Globularity: 0.251689	Sterimol/B1: 2.93453	Sterimol/B2: 4.2113	Sterimol/B3: 5.37691
Sterimol/B4: 8.99909	Sterimol/L: 12.3701

Surface and Volume Properties
Accessible surface: 500.085	Positive charged surface: 265.123	Negative charged surface: 227.31	Volume: 275.125
Hydrophobic surface: 428.302	Hydrophilic surface: 71.783

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02334538
NCID-ZINC01706126