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MMsINC code: MMs00958269

Type: Ionized
Formula: C₂₁H₂₁N₂O₅-

SMILES:

O(C)c1ccc(OC)cc1NC(=O)Cc1c2cc(ccc2n(C)c1C(=O)[O-])C

InChI:

InChI=1/C21H22N2O5/c1-12-5-7-17-14(9-12)15(20(21(25)26)23(17)2)11-19(24)22-16-10-13(27-3)6-8-18(16)28-4/h5-10H,11H2,1-4H3,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2986 kcal/mol

Physical Properties
Molecular Weight: 381.408 g/mol	logS: -4.5577	SlogP: 2.40779	Reactive groups: 0

Topological Properties
Globularity: 0.0737219	Sterimol/B1: 2.17033	Sterimol/B2: 3.08681	Sterimol/B3: 4.52599
Sterimol/B4: 9.26237	Sterimol/L: 16.0658

Surface and Volume Properties
Accessible surface: 612.818	Positive charged surface: 415.637	Negative charged surface: 192.322	Volume: 358
Hydrophobic surface: 520.346	Hydrophilic surface: 92.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00958268
CHEMDIV-ZINC04821786