MMsINC Database Search


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MMsINC code: MMs02442565

Type: Tautomer
Formula: C₁₈H₁₅NO₂

SMILES:

O=C(CC(=O)C)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C18H15NO2/c1-12(20)11-16(21)17-14-9-5-6-10-15(14)19-18(17)13-7-3-2-4-8-13/h2-10,19H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4028 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.5955	SlogP: 3.9967	Reactive groups: 1

Topological Properties
Globularity: 0.0471598	Sterimol/B1: 2.45342	Sterimol/B2: 2.60662	Sterimol/B3: 3.23768
Sterimol/B4: 10.193	Sterimol/L: 13.2793

Surface and Volume Properties
Accessible surface: 510.147	Positive charged surface: 282.974	Negative charged surface: 221.676	Volume: 273.625
Hydrophobic surface: 440.578	Hydrophilic surface: 69.569

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02442563
NCID-ZINC05114145