MMsINC Database Search


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MMsINC code: MMs03189438

Type: Tautomer
Formula: C₁₇H₁₂O₃

SMILES:

O=C1C(C(C)=C)C(=O)c2c(c3c(cc2)cccc3)C1=O

InChI:

InChI=1/C17H12O3/c1-9(2)13-15(18)12-8-7-10-5-3-4-6-11(10)14(12)17(20)16(13)19/h3-8,13H,1H2,2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7887 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -5.24933	SlogP: 2.9802	Reactive groups: 0

Topological Properties
Globularity: 0.131995	Sterimol/B1: 2.45692	Sterimol/B2: 3.78861	Sterimol/B3: 5.14195
Sterimol/B4: 5.60523	Sterimol/L: 13.4444

Surface and Volume Properties
Accessible surface: 446.102	Positive charged surface: 200.429	Negative charged surface: 237.544	Volume: 247.25
Hydrophobic surface: 305.232	Hydrophilic surface: 140.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs03189437
PUBCHEM-ZINC05012643