MMsINC Database Search


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MMsINC code: MMs00787659

Type: Ionized
Formula: C₁₇H₁₄NO₅-

SMILES:

O(C(=O)C)c1cc(ccc1)C(=O)Nc1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C17H15NO5/c1-11(19)23-15-4-2-3-13(10-15)17(22)18-14-7-5-12(6-8-14)9-16(20)21/h2-8,10H,9H2,1H3,(H,18,22)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6961 kcal/mol

Physical Properties
Molecular Weight: 312.301 g/mol	logS: -3.99971	SlogP: 1.15657	Reactive groups: 0

Topological Properties
Globularity: 0.0231912	Sterimol/B1: 2.37296	Sterimol/B2: 2.59984	Sterimol/B3: 4.03265
Sterimol/B4: 6.39598	Sterimol/L: 18.6388

Surface and Volume Properties
Accessible surface: 567.99	Positive charged surface: 289.033	Negative charged surface: 278.958	Volume: 286.875
Hydrophobic surface: 395.382	Hydrophilic surface: 172.608

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:

MMs00787658
CHEMBRIDGE-ZINC04807295