MMsINC Database Search


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MMsINC code: MMs01528968

Type: Ionized
Formula: C₁₇H₂₂NO₅-

SMILES:

O(C)c1cc(C(=O)[O-])c(NC(=O)CCC2CCCC2)cc1OC

InChI:

InChI=1/C17H23NO5/c1-22-14-9-12(17(20)21)13(10-15(14)23-2)18-16(19)8-7-11-5-3-4-6-11/h9-11H,3-8H2,1-2H3,(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)=46.9501 kcal/mol

Physical Properties
Molecular Weight: 320.365 g/mol	logS: -4.60077	SlogP: 1.9762	Reactive groups: 0

Topological Properties
Globularity: 0.0214383	Sterimol/B1: 2.93707	Sterimol/B2: 3.13049	Sterimol/B3: 4.65232
Sterimol/B4: 6.80759	Sterimol/L: 18.4943

Surface and Volume Properties
Accessible surface: 592.23	Positive charged surface: 442.052	Negative charged surface: 150.179	Volume: 308.5
Hydrophobic surface: 465.893	Hydrophilic surface: 126.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01528967
ENAMINE-ZINC03887810