MMsINC Database Search


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MMsINC code: MMs00541911

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C(CC(Nc1ccccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H15NO3/c18-15(12-7-3-1-4-8-12)11-14(16(19)20)17-13-9-5-2-6-10-13/h1-10,14,17H,11H2,(H,19,20)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8989 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -3.4188	SlogP: 1.49	Reactive groups: 0

Topological Properties
Globularity: 0.282033	Sterimol/B1: 3.44735	Sterimol/B2: 4.63592	Sterimol/B3: 5.39742
Sterimol/B4: 6.08031	Sterimol/L: 11.5155

Surface and Volume Properties
Accessible surface: 477.302	Positive charged surface: 250.727	Negative charged surface: 226.574	Volume: 261.125
Hydrophobic surface: 359.467	Hydrophilic surface: 117.835

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:

MMs00541910
CHEMBLOCK-ZINC04057812