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MMsINC code: MMs03136863

Type: Ionized
Formula: C₁₆H₂₀NO₅-

SMILES:

O(C(=O)CC(NC(=O)CCC(=O)[O-])c1cccc(C)c1C)C

InChI:

InChI=1/C16H21NO5/c1-10-5-4-6-12(11(10)2)13(9-16(21)22-3)17-14(18)7-8-15(19)20/h4-6,13H,7-9H2,1-3H3,(H,17,18)(H,19,20)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8409 kcal/mol

Physical Properties
Molecular Weight: 306.338 g/mol	logS: -2.78907	SlogP: 0.64944	Reactive groups: 1

Topological Properties
Globularity: 0.172641	Sterimol/B1: 2.48706	Sterimol/B2: 3.97804	Sterimol/B3: 4.6437
Sterimol/B4: 8.74517	Sterimol/L: 15.8951

Surface and Volume Properties
Accessible surface: 563.537	Positive charged surface: 350.395	Negative charged surface: 213.142	Volume: 297.375
Hydrophobic surface: 402.845	Hydrophilic surface: 160.692

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:

MMs03136862
PUBCHEM-ZINC04576197