MMsINC Database Search


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MMsINC code: MMs02635765

Type: Ionized
Formula: C₁₇H₁₈NO₅-

SMILES:

O1c2c(ccc(NC(=O)CC(CC(=O)[O-])(C)C)c2)C(=CC1=O)C

InChI:

InChI=1/C17H19NO5/c1-10-6-16(22)23-13-7-11(4-5-12(10)13)18-14(19)8-17(2,3)9-15(20)21/h4-7H,8-9H2,1-3H3,(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)=61.5539 kcal/mol

Physical Properties
Molecular Weight: 316.333 g/mol	logS: -4.55583	SlogP: 1.5037	Reactive groups: 0

Topological Properties
Globularity: 0.0299385	Sterimol/B1: 3.06827	Sterimol/B2: 3.6546	Sterimol/B3: 3.65666
Sterimol/B4: 6.45812	Sterimol/L: 18.0902

Surface and Volume Properties
Accessible surface: 558.183	Positive charged surface: 316.033	Negative charged surface: 242.151	Volume: 297.625
Hydrophobic surface: 344.547	Hydrophilic surface: 213.636

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

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Parent related molecule:

MMs02635764
PUBCHEM-ZINC00153898