MMsINC Database Search


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MMsINC code: MMs02686774

Type: Ionized
Formula: C₁₇H₁₆NO₅-

SMILES:

O(CC(=O)[O-])c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1

InChI:

InChI=1/C17H17NO5/c1-22-14-6-2-12(3-7-14)10-16(19)18-13-4-8-15(9-5-13)23-11-17(20)21/h2-9H,10-11H2,1H3,(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)=79.1084 kcal/mol

Physical Properties
Molecular Weight: 314.317 g/mol	logS: -3.77339	SlogP: 1.00507	Reactive groups: 0

Topological Properties
Globularity: 0.0776	Sterimol/B1: 2.26747	Sterimol/B2: 3.27515	Sterimol/B3: 4.58106
Sterimol/B4: 7.16927	Sterimol/L: 18.6997

Surface and Volume Properties
Accessible surface: 584.264	Positive charged surface: 345.778	Negative charged surface: 238.486	Volume: 297.5
Hydrophobic surface: 435.768	Hydrophilic surface: 148.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02686773
PUBCHEM-ZINC00454061