MMsINC Database Search


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

MMsINC code: MMs00482065

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7287 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -1.85613	SlogP: -0.51633	Reactive groups: 0

Topological Properties
Globularity: 0.202334	Sterimol/B1: 2.32328	Sterimol/B2: 3.07257	Sterimol/B3: 3.95144
Sterimol/B4: 7.7435	Sterimol/L: 11.0941

Surface and Volume Properties
Accessible surface: 404.23	Positive charged surface: 221.928	Negative charged surface: 182.301	Volume: 200.5
Hydrophobic surface: 286.765	Hydrophilic surface: 117.465

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

MMs00482064
BACHEM-ZINC00135392