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MMsINC code: MMs01224560

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1c2c(ccc(OC(C(O)=O)C)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C18H14O5/c1-11(18(20)21)22-13-7-8-14-15(12-5-3-2-4-6-12)10-17(19)23-16(14)9-13/h2-11H,1H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5076 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -4.92192	SlogP: 2.70649	Reactive groups: 0

Topological Properties
Globularity: 0.0690257	Sterimol/B1: 2.14216	Sterimol/B2: 3.67138	Sterimol/B3: 4.84427
Sterimol/B4: 7.44817	Sterimol/L: 15.0788

Surface and Volume Properties
Accessible surface: 542.443	Positive charged surface: 298.757	Negative charged surface: 243.686	Volume: 282.125
Hydrophobic surface: 351.968	Hydrophilic surface: 190.475

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01224561
ENAMINE-ZINC00123810