MMsINC Database Search


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MMsINC code: MMs01627040

Type: Ionized
Formula: C₁₇H₁₆NO₅-

SMILES:

O(c1cc(OCC(=O)NC(C(=O)[O-])C)ccc1)c1ccccc1

InChI:

InChI=1/C17H17NO5/c1-12(17(20)21)18-16(19)11-22-14-8-5-9-15(10-14)23-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,18,19)(H,20,21)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0601 kcal/mol

Physical Properties
Molecular Weight: 314.317 g/mol	logS: -3.97404	SlogP: 1.1123	Reactive groups: 0

Topological Properties
Globularity: 0.0480608	Sterimol/B1: 3.11067	Sterimol/B2: 3.20514	Sterimol/B3: 4.43148
Sterimol/B4: 7.81197	Sterimol/L: 17.2305

Surface and Volume Properties
Accessible surface: 586.5	Positive charged surface: 326.611	Negative charged surface: 259.889	Volume: 296.5
Hydrophobic surface: 433.26	Hydrophilic surface: 153.24

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

MMs01627039
ENAMINE-ZINC05603947