MMsINC Database Search


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MMsINC code: MMs03039150

Type: Ionized
Formula: C₁₄H₂₀NO₄-

SMILES:

O(CC)c1cc(ccc1OCC)C(N)(CC)C(=O)[O-]

InChI:

InChI=1/C14H21NO4/c1-4-14(15,13(16)17)10-7-8-11(18-5-2)12(9-10)19-6-3/h7-9H,4-6,15H2,1-3H3,(H,16,17)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0445 kcal/mol

Physical Properties
Molecular Weight: 266.317 g/mol	logS: -2.59025	SlogP: 1.1094	Reactive groups: 0

Topological Properties
Globularity: 0.132151	Sterimol/B1: 2.37466	Sterimol/B2: 3.59604	Sterimol/B3: 6.61152
Sterimol/B4: 7.15999	Sterimol/L: 13.0002

Surface and Volume Properties
Accessible surface: 524.745	Positive charged surface: 360.221	Negative charged surface: 164.524	Volume: 268
Hydrophobic surface: 347.718	Hydrophilic surface: 177.027

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:

MMs03039149
PUBCHEM-ZINC03677041