MMsINC Database Search


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MMsINC code: MMs00046641

Type: Tautomer
Formula: C₂₀H₁₄O₃

SMILES:

Oc1c2c3c(cccc3cc1)C(=O)C(Cc1ccccc1)C2=O

InChI:

InChI=1/C20H14O3/c21-16-10-9-13-7-4-8-14-17(13)18(16)20(23)15(19(14)22)11-12-5-2-1-3-6-12/h1-10,15,21H,11H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0246 kcal/mol

Physical Properties
Molecular Weight: 302.329 g/mol	logS: -5.24532	SlogP: 3.78327	Reactive groups: 0

Topological Properties
Globularity: 0.0716584	Sterimol/B1: 2.29735	Sterimol/B2: 4.42146	Sterimol/B3: 4.98447
Sterimol/B4: 5.61136	Sterimol/L: 13.974

Surface and Volume Properties
Accessible surface: 500.136	Positive charged surface: 262.175	Negative charged surface: 230.483	Volume: 285.125
Hydrophobic surface: 395.726	Hydrophilic surface: 104.41

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00046640
APOLLO-ZINC00162381