MMsINC Database Search


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

MMsINC code: MMs03038976

Type: Ionized
Formula: C₁₅H₁₄NO₃-

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(N)C(=O)[O-]

InChI:

InChI=1/C15H15NO3/c16-14(15(17)18)12-7-4-8-13(9-12)19-10-11-5-2-1-3-6-11/h1-9,14H,10,16H2,(H,17,18)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0564 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -3.12437	SlogP: 1.3772	Reactive groups: 0

Topological Properties
Globularity: 0.0653124	Sterimol/B1: 2.97772	Sterimol/B2: 3.42111	Sterimol/B3: 3.61103
Sterimol/B4: 5.74145	Sterimol/L: 15.672

Surface and Volume Properties
Accessible surface: 502.046	Positive charged surface: 265.348	Negative charged surface: 236.698	Volume: 249.625
Hydrophobic surface: 358.103	Hydrophilic surface: 143.943

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:

MMs03038975
PUBCHEM-ZINC03676811