MMsINC Database Search


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MMsINC code: MMs00116938

Type: Ionized
Formula: C₁₅H₁₆NO₃-

SMILES:

O=C(NCc1ccccc1)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C15H17NO3/c17-14(16-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)15(18)19/h1-7,12-13H,8-10H2,(H,16,17)(H,18,19)/p-1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.15159 kcal/mol

Physical Properties
Molecular Weight: 258.297 g/mol	logS: -1.71876	SlogP: 0.9015	Reactive groups: 0

Topological Properties
Globularity: 0.0977322	Sterimol/B1: 2.41019	Sterimol/B2: 3.64299	Sterimol/B3: 4.87789
Sterimol/B4: 5.54592	Sterimol/L: 14.1216

Surface and Volume Properties
Accessible surface: 483.952	Positive charged surface: 286.967	Negative charged surface: 196.985	Volume: 250.5
Hydrophobic surface: 355.099	Hydrophilic surface: 128.853

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

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:

MMs00116937
ASINEX-ZINC00315139