MMsINC Database Search


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MMsINC code: MMs02845273

Type: Neutral
Formula: C₁₁H₁₄O₅

SMILES:

O(CC(O)CO)c1ccccc1C(OC)=O

InChI:

InChI=1/C11H14O5/c1-15-11(14)9-4-2-3-5-10(9)16-7-8(13)6-12/h2-5,8,12-13H,6-7H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7777 kcal/mol

Physical Properties
Molecular Weight: 226.228 g/mol	logS: -1.41191	SlogP: 0.2052	Reactive groups: 0

Topological Properties
Globularity: 0.0387447	Sterimol/B1: 1.969	Sterimol/B2: 2.4944	Sterimol/B3: 3.30751
Sterimol/B4: 8.4512	Sterimol/L: 13.6894

Surface and Volume Properties
Accessible surface: 454.737	Positive charged surface: 330.327	Negative charged surface: 124.41	Volume: 210.625
Hydrophobic surface: 323.712	Hydrophilic surface: 131.025

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.