MMsINC Database Search


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MMsINC code: MMs00330593

Type: Neutral
Formula: C₁₉H₁₃NO₂

SMILES:

O=C1c2c(cccc2)C(=O)C1c1nc2c(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/h2-10,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7918 kcal/mol

Physical Properties
Molecular Weight: 287.318 g/mol	logS: -5.06285	SlogP: 3.70602	Reactive groups: 0

Topological Properties
Globularity: 0.0790772	Sterimol/B1: 2.01669	Sterimol/B2: 3.42215	Sterimol/B3: 4.69726
Sterimol/B4: 7.0581	Sterimol/L: 15.1001

Surface and Volume Properties
Accessible surface: 510.569	Positive charged surface: 262.193	Negative charged surface: 243.066	Volume: 274.875
Hydrophobic surface: 418.028	Hydrophilic surface: 92.541

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00330594
ASINEX-ZINC04385920