MMsINC Database Search


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MMsINC code: MMs00560553

Type: Ionized
Formula: C₁₈H₁₈NO₇-

SMILES:

O(C)c1cc(C(=O)[O-])c(NC(=O)c2cc(OC)cc(OC)c2)cc1OC

InChI:

InChI=1/C18H19NO7/c1-23-11-5-10(6-12(7-11)24-2)17(20)19-14-9-16(26-4)15(25-3)8-13(14)18(21)22/h5-9H,1-4H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2022 kcal/mol

Physical Properties
Molecular Weight: 360.342 g/mol	logS: -3.78624	SlogP: 1.3368	Reactive groups: 0

Topological Properties
Globularity: 0.0214561	Sterimol/B1: 2.20173	Sterimol/B2: 3.53571	Sterimol/B3: 3.79993
Sterimol/B4: 7.54236	Sterimol/L: 17.6441

Surface and Volume Properties
Accessible surface: 615.216	Positive charged surface: 454.564	Negative charged surface: 160.652	Volume: 326.875
Hydrophobic surface: 477.167	Hydrophilic surface: 138.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00560552
CHEMBLOCK-ZINC04594365