MMsINC Database Search


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MMsINC code: MMs02453475

Type: Neutral
Formula: C₁₉H₁₈O₆

SMILES:

O1CC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(O)C1

InChI:

InChI=1/C19H18O6/c20-15-11-23-12-16(24-18(21)13-7-3-1-4-8-13)17(15)25-19(22)14-9-5-2-6-10-14/h1-10,15-17,20H,11-12H2/t15-,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0243 kcal/mol

Physical Properties
Molecular Weight: 342.347 g/mol	logS: -4.03162	SlogP: 1.8287	Reactive groups: 0

Topological Properties
Globularity: 0.139629	Sterimol/B1: 3.27565	Sterimol/B2: 3.5969	Sterimol/B3: 4.47125
Sterimol/B4: 9.15993	Sterimol/L: 14.1047

Surface and Volume Properties
Accessible surface: 603.955	Positive charged surface: 358.588	Negative charged surface: 245.366	Volume: 317.125
Hydrophobic surface: 498.545	Hydrophilic surface: 105.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.