MMsINC Database Search


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MMsINC code: MMs01767541

Type: Neutral
Formula: C₁₁H₁₂O₅

SMILES:

O(CC(OC)=O)c1c(cccc1OC)C=O

InChI:

InChI=1/C11H12O5/c1-14-9-5-3-4-8(6-12)11(9)16-7-10(13)15-2/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2382 kcal/mol

Physical Properties
Molecular Weight: 224.212 g/mol	logS: -1.89992	SlogP: 1.0595	Reactive groups: 1

Topological Properties
Globularity: 0.0366697	Sterimol/B1: 2.43595	Sterimol/B2: 2.69156	Sterimol/B3: 2.87664
Sterimol/B4: 8.75338	Sterimol/L: 13.3875

Surface and Volume Properties
Accessible surface: 440.875	Positive charged surface: 314.992	Negative charged surface: 125.883	Volume: 207.75
Hydrophobic surface: 329.488	Hydrophilic surface: 111.387

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.