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MMsINC code: MMs00092981

Type: Ionized
Formula: C₁₈H₂₄NO₅-

SMILES:

O(C)c1cc(ccc1OC)C1(CCCC1)CNC(=O)CCC(=O)[O-]

InChI:

InChI=1/C18H25NO5/c1-23-14-6-5-13(11-15(14)24-2)18(9-3-4-10-18)12-19-16(20)7-8-17(21)22/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2594 kcal/mol

Physical Properties
Molecular Weight: 334.392 g/mol	logS: -3.04531	SlogP: 1.1619	Reactive groups: 0

Topological Properties
Globularity: 0.136713	Sterimol/B1: 2.26162	Sterimol/B2: 3.36062	Sterimol/B3: 4.56809
Sterimol/B4: 10.5508	Sterimol/L: 16.4223

Surface and Volume Properties
Accessible surface: 609.984	Positive charged surface: 439.461	Negative charged surface: 170.523	Volume: 328.25
Hydrophobic surface: 459.344	Hydrophilic surface: 150.64

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:

MMs00092980
ASINEX-ZINC00209976