MMsINC Database Search


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

MMsINC code: MMs01647902

Type: Neutral
Formula: C₂₂H₁₅NO₅

SMILES:

O(c1cc(ccc1)C(OCN1C(=O)c2c(cccc2)C1=O)=O)c1ccccc1

InChI:

InChI=1/C22H15NO5/c24-20-18-11-4-5-12-19(18)21(25)23(20)14-27-22(26)15-7-6-10-17(13-15)28-16-8-2-1-3-9-16/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8212 kcal/mol

Physical Properties
Molecular Weight: 373.364 g/mol	logS: -5.59901	SlogP: 3.8894	Reactive groups: 0

Topological Properties
Globularity: 0.076272	Sterimol/B1: 2.66287	Sterimol/B2: 3.52106	Sterimol/B3: 4.08867
Sterimol/B4: 7.99959	Sterimol/L: 16.1464

Surface and Volume Properties
Accessible surface: 631.258	Positive charged surface: 347.24	Negative charged surface: 284.018	Volume: 339.125
Hydrophobic surface: 526.598	Hydrophilic surface: 104.66

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.