MMsINC Database Search


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MMsINC code: MMs02740537

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CC)c1ccc(cc1)CNC(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H17NO4/c1-2-22-13-9-7-12(8-10-13)11-18-16(19)14-5-3-4-6-15(14)17(20)21/h3-10H,2,11H2,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2267 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.90635	SlogP: 1.6452	Reactive groups: 0

Topological Properties
Globularity: 0.104382	Sterimol/B1: 2.80949	Sterimol/B2: 3.44062	Sterimol/B3: 5.09587
Sterimol/B4: 5.55413	Sterimol/L: 16.6044

Surface and Volume Properties
Accessible surface: 549.647	Positive charged surface: 318.787	Negative charged surface: 230.86	Volume: 286.625
Hydrophobic surface: 416.276	Hydrophilic surface: 133.371

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:

MMs02740536
PUBCHEM-ZINC00874642