MMsINC Database Search


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MMsINC code: MMs00091653

Type: Ionized
Formula: C₁₇H₁₅FNO₄-

SMILES:

Fc1ccc(cc1)C(=O)NC(CC(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C17H16FNO4/c1-23-14-8-4-11(5-9-14)15(10-16(20)21)19-17(22)12-2-6-13(18)7-3-12/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3487 kcal/mol

Physical Properties
Molecular Weight: 316.308 g/mol	logS: -3.78248	SlogP: 1.5409	Reactive groups: 0

Topological Properties
Globularity: 0.118456	Sterimol/B1: 2.26658	Sterimol/B2: 3.00395	Sterimol/B3: 4.77934
Sterimol/B4: 8.03119	Sterimol/L: 15.7818

Surface and Volume Properties
Accessible surface: 557.587	Positive charged surface: 299.118	Negative charged surface: 258.469	Volume: 289.125
Hydrophobic surface: 426.809	Hydrophilic surface: 130.778

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

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Parent related molecule:

MMs00091652
ASINEX-ZINC00203396