MMsINC Database Search


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MMsINC code: MMs02064169

Type: Neutral
Formula: C₁₈H₁₂O₄

SMILES:

O1c2c(cc(O)c(c2)C)C(=CC1=O)c1oc2c(c1)cccc2

InChI:

InChI=1/C18H12O4/c1-10-6-16-12(8-14(10)19)13(9-18(20)22-16)17-7-11-4-2-3-5-15(11)21-17/h2-9,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1597 kcal/mol

Physical Properties
Molecular Weight: 292.29 g/mol	logS: -5.94526	SlogP: 3.61481	Reactive groups: 0

Topological Properties
Globularity: 0.053831	Sterimol/B1: 2.96487	Sterimol/B2: 3.17723	Sterimol/B3: 3.9318
Sterimol/B4: 7.99678	Sterimol/L: 15.0897

Surface and Volume Properties
Accessible surface: 513.057	Positive charged surface: 281.29	Negative charged surface: 226.339	Volume: 269.375
Hydrophobic surface: 394.841	Hydrophilic surface: 118.216

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

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Ions/Tautomers related molecules: no related molecules available.