MMsINC Database Search


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MMsINC code: MMs01787430

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OCC(=O)C)c2

InChI:

InChI=1/C18H14O5/c1-11(19)10-22-13-7-14(20)18-15(21)9-16(23-17(18)8-13)12-5-3-2-4-6-12/h2-9,20H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.411 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -4.57563	SlogP: 2.9762	Reactive groups: 1

Topological Properties
Globularity: 0.00451617	Sterimol/B1: 2.31107	Sterimol/B2: 2.33846	Sterimol/B3: 3.77613
Sterimol/B4: 6.37172	Sterimol/L: 17.8643

Surface and Volume Properties
Accessible surface: 549.92	Positive charged surface: 304.41	Negative charged surface: 245.51	Volume: 282.5
Hydrophobic surface: 419.373	Hydrophilic surface: 130.547

Pharmacophoric Properties
Hydrogen bond donors: 1	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.