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MMsINC code: MMs01791639

Type: Ionized
Formula: C₂₁H₂₂O₆-2

SMILES:

Oc1c(cc(cc1C(=O)[O-])C(C)C)Cc1cc(cc(C(=O)[O-])c1O)C(C)C

InChI:

InChI=1/C21H24O6/c1-10(2)12-5-14(18(22)16(8-12)20(24)25)7-15-6-13(11(3)4)9-17(19(15)23)21(26)27/h5-6,8-11,22-23H,7H2,1-4H3,(H,24,25)(H,26,27)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6794 kcal/mol

Physical Properties
Molecular Weight: 370.401 g/mol	logS: -5.93233	SlogP: 1.66237	Reactive groups: 0

Topological Properties
Globularity: 0.12981	Sterimol/B1: 3.96226	Sterimol/B2: 4.29204	Sterimol/B3: 5.86311
Sterimol/B4: 6.40457	Sterimol/L: 15.9349

Surface and Volume Properties
Accessible surface: 616.738	Positive charged surface: 358.377	Negative charged surface: 258.362	Volume: 351.25
Hydrophobic surface: 343.631	Hydrophilic surface: 273.107

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs01791638
IBS-ZINC02126626