MMsINC Database Search


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MMsINC code: MMs00004439

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7283 kcal/mol

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

Topological Properties
Globularity: 0.202595	Sterimol/B1: 2.32239	Sterimol/B2: 3.07165	Sterimol/B3: 3.95342
Sterimol/B4: 7.7435	Sterimol/L: 11.096

Surface and Volume Properties
Accessible surface: 406.451	Positive charged surface: 223.134	Negative charged surface: 183.316	Volume: 200.75
Hydrophobic surface: 289.027	Hydrophilic surface: 117.424

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:

MMs00004438
ACROSORGANICS-ZINC00135391