MMsINC Database Search


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MMsINC code: MMs02579219

Type: Neutral
Formula: C₂₀H₁₂O₄

SMILES:

O1c2c(cccc2)C(=O)C=C1c1c2c(ccc1)cccc2C(O)=O

InChI:

InChI=1/C20H12O4/c21-16-11-18(24-17-10-2-1-7-13(16)17)14-8-3-5-12-6-4-9-15(19(12)14)20(22)23/h1-11H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.706 kcal/mol

Physical Properties
Molecular Weight: 316.312 g/mol	logS: -6.39577	SlogP: 4.1542	Reactive groups: 1

Topological Properties
Globularity: 0.0903836	Sterimol/B1: 3.35054	Sterimol/B2: 4.0832	Sterimol/B3: 4.50702
Sterimol/B4: 5.03525	Sterimol/L: 14.4068

Surface and Volume Properties
Accessible surface: 486.164	Positive charged surface: 250.74	Negative charged surface: 226.982	Volume: 284.125
Hydrophobic surface: 400.885	Hydrophilic surface: 85.279

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02579220
OTAVA-ZINC01993281