MMsINC Database Search


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MMsINC code: MMs00680275

Type: Ionized
Formula: C₂₁H₁₈NO₆-

SMILES:

O(C)c1cc(C(=O)[O-])c(NC(=O)COc2cc3c(cc2)cccc3)cc1OC

InChI:

InChI=1/C21H19NO6/c1-26-18-10-16(21(24)25)17(11-19(18)27-2)22-20(23)12-28-15-8-7-13-5-3-4-6-14(13)9-15/h3-11H,12H2,1-2H3,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9766 kcal/mol

Physical Properties
Molecular Weight: 380.376 g/mol	logS: -5.64018	SlogP: 2.238	Reactive groups: 0

Topological Properties
Globularity: 0.00376211	Sterimol/B1: 2.39033	Sterimol/B2: 2.39458	Sterimol/B3: 4.76662
Sterimol/B4: 6.74724	Sterimol/L: 21.2801

Surface and Volume Properties
Accessible surface: 652.43	Positive charged surface: 403.228	Negative charged surface: 238.938	Volume: 349.25
Hydrophobic surface: 518.164	Hydrophilic surface: 134.266

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

MMs00680274
CHEMBRIDGE-ZINC01175392