MMsINC Database Search


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MMsINC code: MMs00767818

Type: Ionized
Formula: C₂₁H₁₉O₆-

SMILES:

O1c2c(ccc(OCc3ccc(OC)cc3)c2C)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C21H20O6/c1-12-16-8-9-18(26-11-14-4-6-15(25-3)7-5-14)13(2)20(16)27-21(24)17(12)10-19(22)23/h4-9H,10-11H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5422 kcal/mol

Physical Properties
Molecular Weight: 367.377 g/mol	logS: -5.27833	SlogP: 2.68152	Reactive groups: 0

Topological Properties
Globularity: 0.0232221	Sterimol/B1: 2.31583	Sterimol/B2: 2.43984	Sterimol/B3: 4.41101
Sterimol/B4: 6.63085	Sterimol/L: 20.7509

Surface and Volume Properties
Accessible surface: 627.49	Positive charged surface: 379.577	Negative charged surface: 247.914	Volume: 343.25
Hydrophobic surface: 480.866	Hydrophilic surface: 146.624

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00767817
CHEMBRIDGE-ZINC04307163