MMsINC Database Search


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

MMsINC code: MMs03269571

Type: Neutral
Formula: C₁₄H₂₀ClNO₃

SMILES:

Clc1cc(cc([N+](=O)[O-])c1O)C(CC(C)(C)C)(C)C

InChI:

InChI=1/C14H20ClNO3/c1-13(2,3)8-14(4,5)9-6-10(15)12(17)11(7-9)16(18)19/h6-7,17H,8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.575 kcal/mol

Physical Properties
Molecular Weight: 285.771 g/mol	logS: -6.62791	SlogP: 4.6676	Reactive groups: 0

Topological Properties
Globularity: 0.126348	Sterimol/B1: 1.97315	Sterimol/B2: 4.38538	Sterimol/B3: 5.39192
Sterimol/B4: 5.59428	Sterimol/L: 13.6457

Surface and Volume Properties
Accessible surface: 474.034	Positive charged surface: 231.845	Negative charged surface: 242.189	Volume: 263.75
Hydrophobic surface: 286.655	Hydrophilic surface: 187.379

Pharmacophoric Properties
Hydrogen bond donors: 1	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.