MMsINC Database Search


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

MMsINC code: MMs01759994

Type: Ionized
Formula: C₂₃H₁₆NO₃-

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C23H17NO3/c25-23(26)20-14-22(24-21-9-5-4-8-19(20)21)17-10-12-18(13-11-17)27-15-16-6-2-1-3-7-16/h1-14H,15H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.107 kcal/mol

Physical Properties
Molecular Weight: 354.385 g/mol	logS: -6.41673	SlogP: 4.1107	Reactive groups: 0

Topological Properties
Globularity: 0.0260477	Sterimol/B1: 3.39459	Sterimol/B2: 3.89635	Sterimol/B3: 4.16725
Sterimol/B4: 6.11	Sterimol/L: 20.4769

Surface and Volume Properties
Accessible surface: 635.186	Positive charged surface: 318.409	Negative charged surface: 307.18	Volume: 343.25
Hydrophobic surface: 526.996	Hydrophilic surface: 108.19

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:

MMs01759993
IBS-ZINC00991236