MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02661574

Type: Ionized
Formula: C₁₅H₁₆NO₃-

SMILES:

O=C(Nc1ccc(cc1)C)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C15H17NO3/c1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15(18)19/h2-3,6-9,12-13H,4-5H2,1H3,(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)=12.2322 kcal/mol

Physical Properties
Molecular Weight: 258.297 g/mol	logS: -2.24864	SlogP: 1.26582	Reactive groups: 0

Topological Properties
Globularity: 0.0825243	Sterimol/B1: 3.41004	Sterimol/B2: 3.61943	Sterimol/B3: 3.90396
Sterimol/B4: 5.39231	Sterimol/L: 13.811

Surface and Volume Properties
Accessible surface: 476.021	Positive charged surface: 280.967	Negative charged surface: 195.054	Volume: 250.25
Hydrophobic surface: 364.101	Hydrophilic surface: 111.92

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:

MMs02661573
PUBCHEM-ZINC00355043