MMsINC Database Search


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MMsINC code: MMs02192812

Type: Neutral
Formula: C₁₈H₁₂O₄

SMILES:

O1c2c(ccc(O)c2)C(=O)C(c2oc3c(c2)cccc3)=C1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8756 kcal/mol

Physical Properties
Molecular Weight: 292.29 g/mol	logS: -5.80174	SlogP: 4.1447	Reactive groups: 1

Topological Properties
Globularity: 0.0437659	Sterimol/B1: 2.1895	Sterimol/B2: 2.72194	Sterimol/B3: 4.19034
Sterimol/B4: 6.78304	Sterimol/L: 16.5391

Surface and Volume Properties
Accessible surface: 514.346	Positive charged surface: 287.603	Negative charged surface: 222.063	Volume: 267.375
Hydrophobic surface: 422.996	Hydrophilic surface: 91.35

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.