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MMsINC code: MMs01728662

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

O1c2c(ccc(OCC(O)=O)c2)C(=CC1=O)CCC

InChI:

InChI=1/C14H14O5/c1-2-3-9-6-14(17)19-12-7-10(4-5-11(9)12)18-8-13(15)16/h4-7H,2-3,8H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6611 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -4.17806	SlogP: 2.2525	Reactive groups: 0

Topological Properties
Globularity: 0.0294199	Sterimol/B1: 2.13327	Sterimol/B2: 2.46683	Sterimol/B3: 3.13368
Sterimol/B4: 8.40159	Sterimol/L: 15.0768

Surface and Volume Properties
Accessible surface: 481.521	Positive charged surface: 284.309	Negative charged surface: 197.212	Volume: 239.5
Hydrophobic surface: 281.524	Hydrophilic surface: 199.997

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

MMs01728663
IBS-ZINC00041422