MMsINC Database Search


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MMsINC code: MMs01987138

Type: Ionized
Formula: C₁₅H₁₆NO₆-

SMILES:

O(C(=O)C(C(OCC)=O)=CNc1ccc(cc1)C(=O)[O-])CC

InChI:

InChI=1/C15H17NO6/c1-3-21-14(19)12(15(20)22-4-2)9-16-11-7-5-10(6-8-11)13(17)18/h5-9,16H,3-4H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4412 kcal/mol

Physical Properties
Molecular Weight: 306.294 g/mol	logS: -3.16411	SlogP: 0.4721	Reactive groups: 0

Topological Properties
Globularity: 0.0313515	Sterimol/B1: 2.45743	Sterimol/B2: 2.55813	Sterimol/B3: 4.21382
Sterimol/B4: 7.45051	Sterimol/L: 17.0631

Surface and Volume Properties
Accessible surface: 569.07	Positive charged surface: 318.125	Negative charged surface: 250.945	Volume: 282.625
Hydrophobic surface: 359.46	Hydrophilic surface: 209.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01987137
IFLAB-ZINC01807583