MMsINC Database Search


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MMsINC code: MMs00569985

Type: Ionized
Formula: C₁₆H₁₇N₂O₆-

SMILES:

O(C)c1cccc(C2NC(C3C2C(=O)N(C)C3=O)(C(=O)[O-])C)c1O

InChI:

InChI=1/C16H18N2O6/c1-16(15(22)23)10-9(13(20)18(2)14(10)21)11(17-16)7-5-4-6-8(24-3)12(7)19/h4-6,9-11,17,19H,1-3H3,(H,22,23)/p-1/t9-,10+,11-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7538 kcal/mol

Physical Properties
Molecular Weight: 333.32 g/mol	logS: -1.66184	SlogP: -1.1198	Reactive groups: 0

Topological Properties
Globularity: 0.154881	Sterimol/B1: 2.69117	Sterimol/B2: 3.24086	Sterimol/B3: 5.50303
Sterimol/B4: 7.26113	Sterimol/L: 13.9574

Surface and Volume Properties
Accessible surface: 522.675	Positive charged surface: 343.211	Negative charged surface: 179.464	Volume: 295.25
Hydrophobic surface: 330.641	Hydrophilic surface: 192.034

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs00569984
CHEMBLOCK-ZINC04693963