MMsINC Database Search


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MMsINC code: MMs02676524

Type: Neutral
Formula: C₁₁H₁₂O₅

SMILES:

O(C)c1ccc(cc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C11H12O5/c1-14-9-5-4-7(10(12)15-2)6-8(9)11(13)16-3/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8409 kcal/mol

Physical Properties
Molecular Weight: 224.212 g/mol	logS: -2.19872	SlogP: 1.2684	Reactive groups: 0

Topological Properties
Globularity: 0.0184135	Sterimol/B1: 1.969	Sterimol/B2: 2.37449	Sterimol/B3: 2.37816
Sterimol/B4: 8.88899	Sterimol/L: 12.8759

Surface and Volume Properties
Accessible surface: 446.607	Positive charged surface: 347.432	Negative charged surface: 99.1745	Volume: 207.5
Hydrophobic surface: 367.246	Hydrophilic surface: 79.361

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.