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MMsINC code: MMs00538486

Type: Ionized
Formula: C₂₀H₂₂NO₄-

SMILES:

O(CCC)c1ccc(cc1)C(NC(=O)Cc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C20H23NO4/c1-2-12-25-17-10-8-16(9-11-17)18(14-20(23)24)21-19(22)13-15-6-4-3-5-7-15/h3-11,18H,2,12-14H2,1H3,(H,21,22)(H,23,24)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.323 kcal/mol

Physical Properties
Molecular Weight: 340.399 g/mol	logS: -4.07795	SlogP: 2.11087	Reactive groups: 0

Topological Properties
Globularity: 0.0513955	Sterimol/B1: 2.67458	Sterimol/B2: 3.49642	Sterimol/B3: 4.70996
Sterimol/B4: 7.87789	Sterimol/L: 19.9475

Surface and Volume Properties
Accessible surface: 658.45	Positive charged surface: 395.993	Negative charged surface: 262.456	Volume: 342.125
Hydrophobic surface: 509.78	Hydrophilic surface: 148.67

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

search links for this molecule:

Parent related molecule:

MMs00538485
CHEMBLOCK-ZINC03623491