MMsINC Database Search


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MMsINC code: MMs02380844

Type: Neutral
Formula: C₁₉H₂₂O₆

SMILES:

O1c2cc(OC)c(OC)cc2CCC1c1c(O)c(OC)ccc1OC

InChI:

InChI=1/C19H22O6/c1-21-12-7-8-14(22-2)19(20)18(12)13-6-5-11-9-16(23-3)17(24-4)10-15(11)25-13/h7-10,13,20H,5-6H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.357 kcal/mol

Physical Properties
Molecular Weight: 346.379 g/mol	logS: -3.42837	SlogP: 3.58837	Reactive groups: 0

Topological Properties
Globularity: 0.118001	Sterimol/B1: 2.21803	Sterimol/B2: 2.351	Sterimol/B3: 5.656
Sterimol/B4: 8.23543	Sterimol/L: 16.3174

Surface and Volume Properties
Accessible surface: 608.255	Positive charged surface: 502.588	Negative charged surface: 105.667	Volume: 325.625
Hydrophobic surface: 546.423	Hydrophilic surface: 61.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.