MMsINC Database Search


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MMsINC code: MMs00848540

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

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

InChI:

InChI=1/C16H15NO3/c18-15(10-11-16(19)20)17-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-9H,10-11H2,(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)=46.974 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -4.03348	SlogP: 1.8222	Reactive groups: 0

Topological Properties
Globularity: 0.0794316	Sterimol/B1: 2.55435	Sterimol/B2: 3.46425	Sterimol/B3: 3.49572
Sterimol/B4: 9.59058	Sterimol/L: 13.755

Surface and Volume Properties
Accessible surface: 515.713	Positive charged surface: 278.356	Negative charged surface: 236.512	Volume: 262.5
Hydrophobic surface: 383.074	Hydrophilic surface: 132.639

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:

MMs00848539
CHEMDIV-ZINC00267414