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MMsINC code: MMs00781552

Type: Ionized
Formula: C₂₁H₁₉O₆-

SMILES:

O1C2=C(C(C3=C1CCCC3=O)c1cc(C(=O)[O-])c(OC)cc1)C(=O)CCC2

InChI:

InChI=1/C21H20O6/c1-26-15-9-8-11(10-12(15)21(24)25)18-19-13(22)4-2-6-16(19)27-17-7-3-5-14(23)20(17)18/h8-10,18H,2-7H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6293 kcal/mol

Physical Properties
Molecular Weight: 367.377 g/mol	logS: -4.11813	SlogP: 2.1867	Reactive groups: 1

Topological Properties
Globularity: 0.192273	Sterimol/B1: 2.52094	Sterimol/B2: 5.72646	Sterimol/B3: 6.17898
Sterimol/B4: 6.58136	Sterimol/L: 13.9148

Surface and Volume Properties
Accessible surface: 586.506	Positive charged surface: 384.256	Negative charged surface: 202.25	Volume: 334.375
Hydrophobic surface: 439.711	Hydrophilic surface: 146.795

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:

MMs00781551
CHEMBRIDGE-ZINC04739297