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AURORAFEINCHEMIE-ZINC02093445

MMsINC code: MMs00449536

Type: Ionized
Formula: C₂₂H₂₀NO₆-

SMILES:

O1c2c(ccc(OCC(=O)NC(C(=O)[O-])c3ccccc3)c2)C(=CC1=O)CCC

InChI:

InChI=1/C22H21NO6/c1-2-6-15-11-20(25)29-18-12-16(9-10-17(15)18)28-13-19(24)23-21(22(26)27)14-7-4-3-5-8-14/h3-5,7-12,21H,2,6,13H2,1H3,(H,23,24)(H,26,27)/p-1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1884 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.403 g/mol	logS: -6.37898	SlogP: 1.8708	Reactive groups: 0

Topological Properties
Globularity: 0.0502191	Sterimol/B1: 2.41433	Sterimol/B2: 4.26525	Sterimol/B3: 4.4111
Sterimol/B4: 8.56999	Sterimol/L: 18.6951

Surface and Volume Properties
Accessible surface: 683.216	Positive charged surface: 378.017	Negative charged surface: 305.199	Volume: 368.25
Hydrophobic surface: 465.256	Hydrophilic surface: 217.96

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

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:

MMs00449535
AURORAFEINCHEMIE-ZINC02093445