MMsINC Database Search


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MMsINC code: MMs01972511

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CC(=O)[O-])c1ccc(cc1)C(=O)Nc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3321 kcal/mol

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

Topological Properties
Globularity: 0.0245325	Sterimol/B1: 2.43945	Sterimol/B2: 2.71823	Sterimol/B3: 3.04934
Sterimol/B4: 6.3269	Sterimol/L: 17.92

Surface and Volume Properties
Accessible surface: 550.885	Positive charged surface: 290.593	Negative charged surface: 260.292	Volume: 286
Hydrophobic surface: 415.009	Hydrophilic surface: 135.876

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:

MMs01972510
IFLAB-ZINC00065151