MMsINC Database Search


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

MMsINC code: MMs00791762

Type: Neutral
Formula: C₁₇H₁₀ClNO₅

SMILES:

Clc1cc([N+](=O)[O-])ccc1-c1oc(cc1)\C=C\C(=O)c1occc1

InChI:

InChI=1/C17H10ClNO5/c18-14-10-11(19(21)22)3-6-13(14)16-8-5-12(24-16)4-7-15(20)17-2-1-9-23-17/h1-10H/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5435 kcal/mol

Physical Properties
Molecular Weight: 343.722 g/mol	logS: -7.38635	SlogP: 4.9973	Reactive groups: 1

Topological Properties
Globularity: 0.0253402	Sterimol/B1: 3.17793	Sterimol/B2: 3.36779	Sterimol/B3: 3.58703
Sterimol/B4: 7.57705	Sterimol/L: 17.6411

Surface and Volume Properties
Accessible surface: 573.811	Positive charged surface: 221.09	Negative charged surface: 352.721	Volume: 291.125
Hydrophobic surface: 445.626	Hydrophilic surface: 128.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.