MMsINC Database Search


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

MMsINC code: MMs03098740

Type: Ionized
Formula: C₁₄H₁₂NO₃-

SMILES:

O(c1ccc(cc1)C(N)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H13NO3/c15-13(14(16)17)10-6-8-12(9-7-10)18-11-4-2-1-3-5-11/h1-9,13H,15H2,(H,16,17)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8815 kcal/mol

Physical Properties
Molecular Weight: 242.254 g/mol	logS: -3.0888	SlogP: 1.3241	Reactive groups: 0

Topological Properties
Globularity: 0.0798884	Sterimol/B1: 3.10118	Sterimol/B2: 3.47682	Sterimol/B3: 3.69561
Sterimol/B4: 4.57042	Sterimol/L: 14.9347

Surface and Volume Properties
Accessible surface: 465.428	Positive charged surface: 241.199	Negative charged surface: 224.229	Volume: 232.625
Hydrophobic surface: 332.943	Hydrophilic surface: 132.485

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:

MMs03098739
PUBCHEM-ZINC04202361