MMsINC Database Search


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MMsINC code: MMs01898883

Type: Ionized
Formula: C₁₆H₁₄NO₅-

SMILES:

O(C(C(=O)Nc1ccc(O)cc1C(=O)[O-])C)c1ccccc1

InChI:

InChI=1/C16H15NO5/c1-10(22-12-5-3-2-4-6-12)15(19)17-14-8-7-11(18)9-13(14)16(20)21/h2-10,18H,1H3,(H,17,19)(H,20,21)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5671 kcal/mol

Physical Properties
Molecular Weight: 300.29 g/mol	logS: -3.6268	SlogP: 1.1617	Reactive groups: 0

Topological Properties
Globularity: 0.0865281	Sterimol/B1: 2.34605	Sterimol/B2: 3.98024	Sterimol/B3: 5.13624
Sterimol/B4: 5.68385	Sterimol/L: 16.3004

Surface and Volume Properties
Accessible surface: 524.046	Positive charged surface: 268.242	Negative charged surface: 255.804	Volume: 275.5
Hydrophobic surface: 348.494	Hydrophilic surface: 175.552

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01898882
IBS-ZINC04822767