MMsINC Database Search


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MMsINC code: MMs02196045

Type: Neutral
Formula: C₁₉H₂₂O₆

SMILES:

o1c(ccc1C(OCC)=O)CC(=O)c1cc(CC)c(OC)cc1OC

InChI:

InChI=1/C19H22O6/c1-5-12-9-14(18(23-4)11-17(12)22-3)15(20)10-13-7-8-16(25-13)19(21)24-6-2/h7-9,11H,5-6,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3062 kcal/mol

Physical Properties
Molecular Weight: 346.379 g/mol	logS: -4.90904	SlogP: 3.46124	Reactive groups: 0

Topological Properties
Globularity: 0.113553	Sterimol/B1: 2.46065	Sterimol/B2: 3.59799	Sterimol/B3: 6.26361
Sterimol/B4: 9.2059	Sterimol/L: 18.2382

Surface and Volume Properties
Accessible surface: 650.391	Positive charged surface: 478.751	Negative charged surface: 171.64	Volume: 334.625
Hydrophobic surface: 520.057	Hydrophilic surface: 130.334

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.