MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03039116

Type: Ionized
Formula: C₁₁H₁₄NO₃-

SMILES:

O(C)c1ccc(cc1)C(N)(CC)C(=O)[O-]

InChI:

InChI=1/C11H15NO3/c1-3-11(12,10(13)14)8-4-6-9(15-2)7-5-8/h4-7H,3,12H2,1-2H3,(H,13,14)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4277 kcal/mol

Physical Properties
Molecular Weight: 208.237 g/mol	logS: -1.88545	SlogP: 0.3206	Reactive groups: 0

Topological Properties
Globularity: 0.0670781	Sterimol/B1: 2.51068	Sterimol/B2: 3.58255	Sterimol/B3: 3.89568
Sterimol/B4: 5.17503	Sterimol/L: 13.2141

Surface and Volume Properties
Accessible surface: 414.344	Positive charged surface: 260.71	Negative charged surface: 153.635	Volume: 205
Hydrophobic surface: 282.572	Hydrophilic surface: 131.772

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:

MMs03039115
PUBCHEM-ZINC03677016