MMsINC Database Search


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MMsINC code: MMs03544154

Type: Neutral
Formula: C₂₀H₁₄O₃

SMILES:

O1c2c(C=C(C(=O)\C=C/C=C/c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C20H14O3/c21-18(12-6-4-10-15-8-2-1-3-9-15)17-14-16-11-5-7-13-19(16)23-20(17)22/h1-14H/b10-4+,12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.997 kcal/mol

Physical Properties
Molecular Weight: 302.329 g/mol	logS: -6.51838	SlogP: 3.8277	Reactive groups: 1

Topological Properties
Globularity: 0.00216145	Sterimol/B1: 2.41174	Sterimol/B2: 2.44778	Sterimol/B3: 2.6406
Sterimol/B4: 6.83026	Sterimol/L: 18.4866

Surface and Volume Properties
Accessible surface: 546.303	Positive charged surface: 274.909	Negative charged surface: 271.393	Volume: 291.75
Hydrophobic surface: 474.327	Hydrophilic surface: 71.976

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.