MMsINC Database Search


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MMsINC code: MMs02227609

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

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

InChI:

InChI=1/C16H15NO3/c17-13-8-6-12(7-9-13)15(18)10-14(16(19)20)11-4-2-1-3-5-11/h1-9,14H,10,17H2,(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)=64.1339 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -3.25281	SlogP: 1.3753	Reactive groups: 0

Topological Properties
Globularity: 0.0613303	Sterimol/B1: 2.6627	Sterimol/B2: 3.21744	Sterimol/B3: 4.37488
Sterimol/B4: 5.97613	Sterimol/L: 15.7153

Surface and Volume Properties
Accessible surface: 508.356	Positive charged surface: 268.349	Negative charged surface: 240.006	Volume: 259.5
Hydrophobic surface: 345.859	Hydrophilic surface: 162.497

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:

MMs02227608
NCID-ZINC01566236