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MMsINC code: MMs03570411

Type: Ionized
Formula: C₁₆H₂₀NO₆-

SMILES:

O(C(=O)C(NC(OC(C)(C)C)=O)CCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-10-13(18)19)14(20)22-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3464 kcal/mol

Physical Properties
Molecular Weight: 322.337 g/mol	logS: -3.30204	SlogP: 1.0154	Reactive groups: 0

Topological Properties
Globularity: 0.0548708	Sterimol/B1: 2.72245	Sterimol/B2: 4.11567	Sterimol/B3: 5.04443
Sterimol/B4: 7.30771	Sterimol/L: 15.961

Surface and Volume Properties
Accessible surface: 605.755	Positive charged surface: 348.981	Negative charged surface: 256.774	Volume: 305.875
Hydrophobic surface: 394.596	Hydrophilic surface: 211.159

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:

MMs03570410
PUBCHEM-ZINC06159292