MMsINC Database Search


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MMsINC code: MMs00743613

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

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

InChI:

InChI=1/C15H16O5/c1-3-6-18-15(17)9-19-11-4-5-12-10(2)7-14(16)20-13(12)8-11/h4-5,7-8H,3,6,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2303 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -4.08893	SlogP: 2.3409	Reactive groups: 1

Topological Properties
Globularity: 0.00942915	Sterimol/B1: 2.37552	Sterimol/B2: 2.51398	Sterimol/B3: 3.89616
Sterimol/B4: 4.60804	Sterimol/L: 18.2986

Surface and Volume Properties
Accessible surface: 528.61	Positive charged surface: 330.2	Negative charged surface: 198.41	Volume: 259.625
Hydrophobic surface: 388.57	Hydrophilic surface: 140.04

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.