MMsINC Database Search


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MMsINC code: MMs02447341

Type: Neutral
Formula: C₁₈H₁₂O₄

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)c2c1CC=CC2

InChI:

InChI=1/C18H12O4/c19-15-9-5-1-2-6-10(9)16(20)14-13(15)17(21)11-7-3-4-8-12(11)18(14)22/h1-6,21-22H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2075 kcal/mol

Physical Properties
Molecular Weight: 292.29 g/mol	logS: -3.88582	SlogP: 2.52794	Reactive groups: 0

Topological Properties
Globularity: 0.0313466	Sterimol/B1: 2.14827	Sterimol/B2: 3.33293	Sterimol/B3: 3.83709
Sterimol/B4: 5.22095	Sterimol/L: 14.2474

Surface and Volume Properties
Accessible surface: 474.298	Positive charged surface: 291.544	Negative charged surface: 182.754	Volume: 261.875
Hydrophobic surface: 308.349	Hydrophilic surface: 165.949

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.