MMsINC Database Search


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

MMsINC code: MMs01767961

Type: Neutral
Formula: C₂₃H₁₅NO₆

SMILES:

O1c2c(ccc(OC(=O)c3cc([N+](=O)[O-])ccc3)c2)C(=O)C(c2ccccc2)=C
1C

InChI:

InChI=1/C23H15NO6/c1-14-21(15-6-3-2-4-7-15)22(25)19-11-10-18(13-20(19)29-14)30-23(26)16-8-5-9-17(12-16)24(27)28/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.222 kcal/mol

Physical Properties
Molecular Weight: 401.374 g/mol	logS: -7.46973	SlogP: 4.8203	Reactive groups: 1

Topological Properties
Globularity: 0.0503286	Sterimol/B1: 2.22645	Sterimol/B2: 2.3705	Sterimol/B3: 5.3215
Sterimol/B4: 6.6922	Sterimol/L: 21.2226

Surface and Volume Properties
Accessible surface: 659.249	Positive charged surface: 316.128	Negative charged surface: 343.121	Volume: 358.125
Hydrophobic surface: 512.296	Hydrophilic surface: 146.953

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