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IFLAB-ZINC00945245

MMsINC code: MMs01981405

Type: Ionized
Formula: C₂₂H₂₀NO₆-

SMILES:

O1c2c(ccc(OC(C(=O)NC(Cc3ccccc3)C(=O)[O-])C)c2)C(=CC1=O)C

InChI:

InChI=1/C22H21NO6/c1-13-10-20(24)29-19-12-16(8-9-17(13)19)28-14(2)21(25)23-18(22(26)27)11-15-6-4-3-5-7-15/h3-10,12,14,18H,11H2,1-2H3,(H,23,25)(H,26,27)/p-1/t14-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2595 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.403 g/mol	logS: -5.73722	SlogP: 1.25357	Reactive groups: 0

Topological Properties
Globularity: 0.122711	Sterimol/B1: 3.44654	Sterimol/B2: 3.71689	Sterimol/B3: 3.95212
Sterimol/B4: 7.72612	Sterimol/L: 15.8172

Surface and Volume Properties
Accessible surface: 602.115	Positive charged surface: 322.648	Negative charged surface: 279.467	Volume: 367.5
Hydrophobic surface: 401.215	Hydrophilic surface: 200.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs01981404
IFLAB-ZINC00945245