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MMsINC code: MMs00487624

Type: Ionized
Formula: C₁₈H₂₂NO₅-

SMILES:

O(C(=O)C1(CCC(C(=O)Nc2ccccc2C(=O)[O-])C1(C)C)C)C

InChI:

InChI=1/C18H23NO5/c1-17(2)12(9-10-18(17,3)16(23)24-4)14(20)19-13-8-6-5-7-11(13)15(21)22/h5-8,12H,9-10H2,1-4H3,(H,19,20)(H,21,22)/p-1/t12-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8126 kcal/mol

Physical Properties
Molecular Weight: 332.376 g/mol	logS: -3.72431	SlogP: 1.6041	Reactive groups: 0

Topological Properties
Globularity: 0.139561	Sterimol/B1: 2.95687	Sterimol/B2: 4.31634	Sterimol/B3: 4.78501
Sterimol/B4: 5.47987	Sterimol/L: 16.0029

Surface and Volume Properties
Accessible surface: 545.848	Positive charged surface: 340.921	Negative charged surface: 204.927	Volume: 318.25
Hydrophobic surface: 396.077	Hydrophilic surface: 149.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00487623
CHEMBLOCK-ZINC00036753