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MMsINC code: MMs03039008

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2394 kcal/mol

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

Topological Properties
Globularity: 0.130311	Sterimol/B1: 3.39544	Sterimol/B2: 3.57872	Sterimol/B3: 3.86147
Sterimol/B4: 7.39191	Sterimol/L: 11.8855

Surface and Volume Properties
Accessible surface: 491.553	Positive charged surface: 351.123	Negative charged surface: 140.43	Volume: 267.875
Hydrophobic surface: 313.86	Hydrophilic surface: 177.693

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:

MMs03039007
PUBCHEM-ZINC03676858