MMsINC Database Search


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MMsINC code: MMs00529510

Type: Ionized
Formula: C₁₉H₂₆NO₄-

SMILES:

O1CCC(CC1(C)C)(CCNC(=O)CCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C19H27NO4/c1-18(2)14-19(11-13-24-18,15-6-4-3-5-7-15)10-12-20-16(21)8-9-17(22)23/h3-7H,8-14H2,1-2H3,(H,20,21)(H,22,23)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.96 kcal/mol

Physical Properties
Molecular Weight: 332.42 g/mol	logS: -2.91294	SlogP: 1.5498	Reactive groups: 0

Topological Properties
Globularity: 0.171016	Sterimol/B1: 3.56414	Sterimol/B2: 3.5907	Sterimol/B3: 4.91262
Sterimol/B4: 7.89751	Sterimol/L: 15.7647

Surface and Volume Properties
Accessible surface: 583.588	Positive charged surface: 386.168	Negative charged surface: 197.419	Volume: 335.875
Hydrophobic surface: 414.152	Hydrophilic surface: 169.436

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:

MMs00529509
CHEMBLOCK-ZINC02110249