MMsINC Database Search


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MMsINC code: MMs03301137

Type: Ionized
Formula: C₁₆H₁₃NO₅-2

SMILES:

O(C)c1ccc(cc1)-c1c(C(=O)[O-])c(nc(C)c1C(=O)[O-])C

InChI:

InChI=1/C16H15NO5/c1-8-12(15(18)19)14(13(16(20)21)9(2)17-8)10-4-6-11(22-3)7-5-10/h4-7H,1-3H3,(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9293 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -3.68998	SlogP: 0.10104	Reactive groups: 0

Topological Properties
Globularity: 0.0845957	Sterimol/B1: 2.41513	Sterimol/B2: 3.3023	Sterimol/B3: 3.64348
Sterimol/B4: 7.56474	Sterimol/L: 14.5996

Surface and Volume Properties
Accessible surface: 506.333	Positive charged surface: 280.843	Negative charged surface: 224.379	Volume: 268.5
Hydrophobic surface: 359.135	Hydrophilic surface: 147.198

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs03301136
PUBCHEM-ZINC05536016