MMsINC Database Search


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MMsINC code: MMs02226076

Type: Ionized
Formula: C₂₀H₂₀O₅-2

SMILES:

OC(C(C(=O)[O-])(c1cc(C)c(cc1)C)c1cc(C)c(cc1)C)C(=O)[O-]

InChI:

InChI=1/C20H22O5/c1-11-5-7-15(9-13(11)3)20(19(24)25,17(21)18(22)23)16-8-6-12(2)14(4)10-16/h5-10,17,21H,1-4H3,(H,22,23)(H,24,25)/p-2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.387 kcal/mol

Physical Properties
Molecular Weight: 340.375 g/mol	logS: -5.14265	SlogP: 0.06708	Reactive groups: 0

Topological Properties
Globularity: 0.145808	Sterimol/B1: 2.48448	Sterimol/B2: 4.45662	Sterimol/B3: 4.49518
Sterimol/B4: 7.13562	Sterimol/L: 14.4157

Surface and Volume Properties
Accessible surface: 560.466	Positive charged surface: 302.317	Negative charged surface: 258.149	Volume: 328.125
Hydrophobic surface: 409.585	Hydrophilic surface: 150.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02226075
NCID-ZINC01564420