MMsINC Database Search


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MMsINC code: MMs02253341

Type: Neutral
Formula: C₁₃H₁₆O₅

SMILES:

Oc1c(cc(cc1C)C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C13H16O5/c1-4-17-12(15)9-6-8(3)11(14)10(7-9)13(16)18-5-2/h6-7,14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3478 kcal/mol

Physical Properties
Molecular Weight: 252.266 g/mol	logS: -2.60128	SlogP: 2.05402	Reactive groups: 0

Topological Properties
Globularity: 0.0300807	Sterimol/B1: 2.39487	Sterimol/B2: 2.45812	Sterimol/B3: 5.26026
Sterimol/B4: 7.88351	Sterimol/L: 12.5077

Surface and Volume Properties
Accessible surface: 511.062	Positive charged surface: 351.543	Negative charged surface: 159.52	Volume: 240.5
Hydrophobic surface: 358.456	Hydrophilic surface: 152.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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.