MMsINC Database Search


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

MMsINC code: MMs02898717

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O(CC=C)c1ccc(cc1C)CNc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H19NO3/c1-3-10-22-17-9-4-14(11-13(17)2)12-19-16-7-5-15(6-8-16)18(20)21/h3-9,11,19H,1,10,12H2,2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0572 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -3.88617	SlogP: 2.80182	Reactive groups: 0

Topological Properties
Globularity: 0.0476462	Sterimol/B1: 2.15419	Sterimol/B2: 2.42319	Sterimol/B3: 4.56903
Sterimol/B4: 6.37543	Sterimol/L: 20.2622

Surface and Volume Properties
Accessible surface: 586.743	Positive charged surface: 331.899	Negative charged surface: 254.844	Volume: 299.25
Hydrophobic surface: 422.86	Hydrophilic surface: 163.883

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:

MMs02898716
PUBCHEM-ZINC02546413