MMsINC Database Search


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MMsINC code: MMs00292172

Type: Ionized
Formula: C₁₇H₁₈NO₄-

SMILES:

O=C(C)c1ccc(NC(=O)C2CC(=CCC2C(=O)[O-])C)cc1

InChI:

InChI=1/C17H19NO4/c1-10-3-8-14(17(21)22)15(9-10)16(20)18-13-6-4-12(5-7-13)11(2)19/h3-7,14-15H,8-9H2,1-2H3,(H,18,20)(H,21,22)/p-1/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4108 kcal/mol

Physical Properties
Molecular Weight: 300.334 g/mol	logS: -2.41739	SlogP: 1.5501	Reactive groups: 0

Topological Properties
Globularity: 0.0638432	Sterimol/B1: 2.30377	Sterimol/B2: 3.58032	Sterimol/B3: 3.62236
Sterimol/B4: 7.78977	Sterimol/L: 15.9323

Surface and Volume Properties
Accessible surface: 528.895	Positive charged surface: 308.691	Negative charged surface: 220.204	Volume: 288
Hydrophobic surface: 389.443	Hydrophilic surface: 139.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00292171
ASINEX-ZINC03893701