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MMsINC code: MMs03039006

Type: Ionized
Formula: C₁₄H₂₀NO₄-

SMILES:

O(C)c1cc(C(N)C(=O)[O-])c(OC)cc1C(C)(C)C

InChI:

InChI=1/C14H21NO4/c1-14(2,3)9-7-10(18-4)8(6-11(9)19-5)12(15)13(16)17/h6-7,12H,15H2,1-5H3,(H,16,17)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1273 kcal/mol

Physical Properties
Molecular Weight: 266.317 g/mol	logS: -3.11298	SlogP: 0.8465	Reactive groups: 0

Topological Properties
Globularity: 0.148214	Sterimol/B1: 3.41534	Sterimol/B2: 3.6464	Sterimol/B3: 3.87491
Sterimol/B4: 7.32588	Sterimol/L: 11.7598

Surface and Volume Properties
Accessible surface: 490.427	Positive charged surface: 349.06	Negative charged surface: 141.367	Volume: 268.625
Hydrophobic surface: 310.44	Hydrophilic surface: 179.987

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

MMs03039005
PUBCHEM-ZINC03676857