MMsINC Database Search


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

MMsINC code: MMs00873059

Type: Ionized
Formula: C₂₃H₂₀NO₃-

SMILES:

O(C)c1c2c(c3n(c(C)c(c3c1)C(=O)[O-])-c1ccc(cc1C)C)cccc2

InChI:

InChI=1/C23H21NO3/c1-13-9-10-19(14(2)11-13)24-15(3)21(23(25)26)18-12-20(27-4)16-7-5-6-8-17(16)22(18)24/h5-12H,1-4H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.578 kcal/mol

Physical Properties
Molecular Weight: 358.417 g/mol	logS: -6.49854	SlogP: 4.08106	Reactive groups: 0

Topological Properties
Globularity: 0.100207	Sterimol/B1: 3.30584	Sterimol/B2: 5.14071	Sterimol/B3: 5.16978
Sterimol/B4: 7.86492	Sterimol/L: 16.1333

Surface and Volume Properties
Accessible surface: 595.894	Positive charged surface: 354.194	Negative charged surface: 227.602	Volume: 354.875
Hydrophobic surface: 511.72	Hydrophilic surface: 84.174

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00873058
CHEMDIV-ZINC02286088