MMsINC Database Search


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MMsINC code: MMs00330594

Type: Tautomer
Formula: C₁₉H₁₃NO₂

SMILES:

OC=1c2c(cccc2)C(=O)C=1c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C19H13NO2/c1-11-10-16(20-15-9-5-4-6-12(11)15)17-18(21)13-7-2-3-8-14(13)19(17)22/h2-10,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2344 kcal/mol

Physical Properties
Molecular Weight: 287.318 g/mol	logS: -4.98496	SlogP: 4.16582	Reactive groups: 1

Topological Properties
Globularity: 0.00305844	Sterimol/B1: 2.10726	Sterimol/B2: 2.23425	Sterimol/B3: 2.51184
Sterimol/B4: 7.39424	Sterimol/L: 15.9521

Surface and Volume Properties
Accessible surface: 511.507	Positive charged surface: 279.072	Negative charged surface: 227.124	Volume: 275.5
Hydrophobic surface: 421.06	Hydrophilic surface: 90.447

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

search links for this molecule:

Parent related molecule:

MMs00330593
ASINEX-ZINC04385920