MMsINC Database Search


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MMsINC code: MMs03017837

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

O1CC(Cc2cc3OCOc3cc2)C(Cc2ccc(O)cc2)C1=O

InChI:

InChI=1/C19H18O5/c20-15-4-1-12(2-5-15)8-16-14(10-22-19(16)21)7-13-3-6-17-18(9-13)24-11-23-17/h1-6,9,14,16,20H,7-8,10-11H2/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7809 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -3.23225	SlogP: 2.69524	Reactive groups: 0

Topological Properties
Globularity: 0.0380312	Sterimol/B1: 2.77409	Sterimol/B2: 3.04161	Sterimol/B3: 3.55166
Sterimol/B4: 5.6827	Sterimol/L: 18.6234

Surface and Volume Properties
Accessible surface: 558.7	Positive charged surface: 355.608	Negative charged surface: 203.092	Volume: 303
Hydrophobic surface: 400.957	Hydrophilic surface: 157.743

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

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.