MMsINC Database Search


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MMsINC code: MMs01872695

Type: Ionized
Formula: C₁₅H₁₄NO₅-

SMILES:

OC1=C(C(=O)C)C(N(C(C(=O)[O-])C)C1=O)c1ccccc1

InChI:

InChI=1/C15H15NO5/c1-8(15(20)21)16-12(10-6-4-3-5-7-10)11(9(2)17)13(18)14(16)19/h3-8,12,18H,1-2H3,(H,20,21)/p-1/t8-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7576 kcal/mol

Physical Properties
Molecular Weight: 288.279 g/mol	logS: -2.68556	SlogP: 0.2049	Reactive groups: 1

Topological Properties
Globularity: 0.335692	Sterimol/B1: 2.23259	Sterimol/B2: 4.05416	Sterimol/B3: 5.45042
Sterimol/B4: 6.07318	Sterimol/L: 10.8853

Surface and Volume Properties
Accessible surface: 481.676	Positive charged surface: 252.009	Negative charged surface: 229.667	Volume: 263.25
Hydrophobic surface: 289.416	Hydrophilic surface: 192.26

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs01872690
IBS-ZINC03984253