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CHEMBRIDGE-ZINC03000241

MMsINC code: MMs00749258

Type: Ionized
Formula: C₂₁H₂₁N₂O₆-

SMILES:

O(C)c1ccc(cc1)C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C21H22N2O6/c1-13(21(26)27)22-20(25)18(12-14-4-8-16(28-2)9-5-14)23-19(24)15-6-10-17(29-3)11-7-15/h4-13H,1-3H3,(H,22,25)(H,23,24)(H,26,27)/p-1/b18-12-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.401 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.407 g/mol	logS: -4.72711	SlogP: 0.7293	Reactive groups: 0

Topological Properties
Globularity: 0.133888	Sterimol/B1: 3.15651	Sterimol/B2: 3.49847	Sterimol/B3: 4.74548
Sterimol/B4: 11.2034	Sterimol/L: 16.8409

Surface and Volume Properties
Accessible surface: 689.552	Positive charged surface: 436.976	Negative charged surface: 252.577	Volume: 373.125
Hydrophobic surface: 523.572	Hydrophilic surface: 165.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00749257
CHEMBRIDGE-ZINC03000241