MMsINC Database Search


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MMsINC code: MMs00863300

Type: Ionized
Formula: C₂₂H₂₀NO₅-

SMILES:

O(C)c1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C22H21NO5/c1-27-19-11-5-15(6-12-19)20-13-9-18(10-14-21(24)25)23(20)17-7-3-16(4-8-17)22(26)28-2/h3-9,11-13H,10,14H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8102 kcal/mol

Physical Properties
Molecular Weight: 378.404 g/mol	logS: -4.69942	SlogP: 2.62197	Reactive groups: 0

Topological Properties
Globularity: 0.0982194	Sterimol/B1: 2.63263	Sterimol/B2: 4.54809	Sterimol/B3: 6.78691
Sterimol/B4: 7.36195	Sterimol/L: 16.2101

Surface and Volume Properties
Accessible surface: 654.254	Positive charged surface: 418.807	Negative charged surface: 235.447	Volume: 363.125
Hydrophobic surface: 504.048	Hydrophilic surface: 150.206

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00863299
CHEMDIV-ZINC01148412