MMsINC Database Search


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MMsINC code: MMs01974383

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)[O-])c1cccc(C)c1C

InChI:

InChI=1/C17H17NO4/c1-11-5-3-8-15(12(11)2)22-10-16(19)18-14-7-4-6-13(9-14)17(20)21/h3-9H,10H2,1-2H3,(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)=71.4195 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.29593	SlogP: 1.68444	Reactive groups: 0

Topological Properties
Globularity: 0.00626826	Sterimol/B1: 2.43232	Sterimol/B2: 2.47746	Sterimol/B3: 4.02947
Sterimol/B4: 5.80612	Sterimol/L: 17.7123

Surface and Volume Properties
Accessible surface: 555.34	Positive charged surface: 302.8	Negative charged surface: 252.54	Volume: 287.875
Hydrophobic surface: 417.086	Hydrophilic surface: 138.254

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:

MMs01974382
IFLAB-ZINC00122213