MMsINC Database Search


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

MMsINC code: MMs02955038

Type: Ionized
Formula: C₂₁H₁₄NO₃-

SMILES:

O(C)c1c2c(cccc2)c(cc1)\C=C(/C#N)\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C21H15NO3/c1-25-20-11-10-16(18-4-2-3-5-19(18)20)12-17(13-22)14-6-8-15(9-7-14)21(23)24/h2-12H,1H3,(H,23,24)/p-1/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2339 kcal/mol

Physical Properties
Molecular Weight: 328.347 g/mol	logS: -6.17723	SlogP: 3.27608	Reactive groups: 0

Topological Properties
Globularity: 0.0367862	Sterimol/B1: 2.21927	Sterimol/B2: 2.6893	Sterimol/B3: 5.1691
Sterimol/B4: 7.72472	Sterimol/L: 17.8373

Surface and Volume Properties
Accessible surface: 582.086	Positive charged surface: 303.495	Negative charged surface: 270.902	Volume: 320.125
Hydrophobic surface: 429.912	Hydrophilic surface: 152.174

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02955037
PUBCHEM-ZINC02890556