MMsINC Database Search


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MMsINC code: MMs02239832

Type: Neutral
Formula: C₁₁H₁₂O₅

SMILES:

O(C(=O)C)c1cc(ccc1OC(=O)C)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0326 kcal/mol

Physical Properties
Molecular Weight: 224.212 g/mol	logS: -1.86294	SlogP: 1.2959	Reactive groups: 0

Topological Properties
Globularity: 0.0827879	Sterimol/B1: 2.25581	Sterimol/B2: 2.92086	Sterimol/B3: 3.67794
Sterimol/B4: 7.53327	Sterimol/L: 12.299

Surface and Volume Properties
Accessible surface: 447.869	Positive charged surface: 265.597	Negative charged surface: 182.272	Volume: 204.875
Hydrophobic surface: 308.34	Hydrophilic surface: 139.529

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.