MMsINC Database Search


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MMsINC code: MMs00840579

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

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

InChI:

InChI=1/C17H17NO4/c1-11-14(17(20)21)4-3-5-15(11)18-16(19)10-12-6-8-13(22-2)9-7-12/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)=70.6135 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.85704	SlogP: 1.54829	Reactive groups: 0

Topological Properties
Globularity: 0.0938794	Sterimol/B1: 2.24113	Sterimol/B2: 3.84319	Sterimol/B3: 4.1394
Sterimol/B4: 6.46143	Sterimol/L: 16.5754

Surface and Volume Properties
Accessible surface: 546.648	Positive charged surface: 314.634	Negative charged surface: 232.014	Volume: 287
Hydrophobic surface: 425.023	Hydrophilic surface: 121.625

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:

MMs00840578
CHEMDIV-ZINC00211693