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CHEMBRIDGE-ZINC02836793

MMsINC code: MMs00723052

Type: Ionized
Formula: C₂₁H₂₂NO₆-

SMILES:

O(CC(=O)Nc1ccc(OC(=O)C)cc1C(=O)[O-])c1ccccc1C(CC)C

InChI:

InChI=1/C21H23NO6/c1-4-13(2)16-7-5-6-8-19(16)27-12-20(24)22-18-10-9-15(28-14(3)23)11-17(18)21(25)26/h5-11,13H,4,12H2,1-3H3,(H,22,24)(H,25,26)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2852 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.408 g/mol	logS: -5.72119	SlogP: 2.5064	Reactive groups: 0

Topological Properties
Globularity: 0.0274003	Sterimol/B1: 1.99453	Sterimol/B2: 2.47527	Sterimol/B3: 5.02483
Sterimol/B4: 9.01725	Sterimol/L: 19.0758

Surface and Volume Properties
Accessible surface: 683.461	Positive charged surface: 397.047	Negative charged surface: 286.414	Volume: 367
Hydrophobic surface: 481.738	Hydrophilic surface: 201.723

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:

MMs00723051
CHEMBRIDGE-ZINC02836793