MMsINC Database Search


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MMsINC code: MMs02254391

Type: Neutral
Formula: C₁₈H₁₁NO₂

SMILES:

OC(=O)c1c2c(c3c(c1)c1c(nc3)cccc1)cccc2

InChI:

InChI=1/C18H11NO2/c20-18(21)15-9-14-13-7-3-4-8-17(13)19-10-16(14)12-6-2-1-5-11(12)15/h1-10H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7885 kcal/mol

Physical Properties
Molecular Weight: 273.291 g/mol	logS: -5.69858	SlogP: 4.2394	Reactive groups: 0

Topological Properties
Globularity: 0.000110793	Sterimol/B1: 2.10515	Sterimol/B2: 2.10819	Sterimol/B3: 3.81902
Sterimol/B4: 6.92235	Sterimol/L: 14.2945

Surface and Volume Properties
Accessible surface: 466.67	Positive charged surface: 235.746	Negative charged surface: 203.245	Volume: 256.625
Hydrophobic surface: 359.369	Hydrophilic surface: 107.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02254392
NCID-ZINC01601486