MMsINC Database Search


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MMsINC code: MMs03710127

Type: Ionized
Formula: C₂₀H₁₉O₆-

SMILES:

O(C)c1ccc(cc1COc1ccc(cc1)CC(OC)=O)\C=C\C(=O)[O-]

InChI:

InChI=1/C20H20O6/c1-24-18-9-5-14(6-10-19(21)22)11-16(18)13-26-17-7-3-15(4-8-17)12-20(23)25-2/h3-11H,12-13H2,1-2H3,(H,21,22)/p-1/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.887 kcal/mol

Physical Properties
Molecular Weight: 355.366 g/mol	logS: -4.43241	SlogP: 2.01917	Reactive groups: 1

Topological Properties
Globularity: 0.0238167	Sterimol/B1: 2.36247	Sterimol/B2: 3.13809	Sterimol/B3: 3.2219
Sterimol/B4: 10.8064	Sterimol/L: 20.2847

Surface and Volume Properties
Accessible surface: 666.431	Positive charged surface: 425.165	Negative charged surface: 241.267	Volume: 340.375
Hydrophobic surface: 506.316	Hydrophilic surface: 160.115

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

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Parent related molecule:

MMs03710126
PUBCHEM-ZINC06406415