MMsINC Database Search


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MMsINC code: MMs00754449

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C(NCC)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H15NO3/c1-2-17-15(18)13-9-5-3-7-11(13)12-8-4-6-10-14(12)16(19)20/h3-10H,2H2,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2747 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -4.51445	SlogP: 1.4668	Reactive groups: 0

Topological Properties
Globularity: 0.273141	Sterimol/B1: 3.12372	Sterimol/B2: 4.06273	Sterimol/B3: 4.97041
Sterimol/B4: 7.83424	Sterimol/L: 11.1879

Surface and Volume Properties
Accessible surface: 485.421	Positive charged surface: 266.845	Negative charged surface: 218.576	Volume: 258.625
Hydrophobic surface: 376.694	Hydrophilic surface: 108.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00754448
CHEMBRIDGE-ZINC03683794