MMsINC Database Search


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

MMsINC code: MMs00732359

Type: Neutral
Formula: C₁₇H₁₄ClNO₃

SMILES:

Clc1cc(-n2c3c(cc(O)cc3)c(C(OC)=O)c2C)ccc1

InChI:

InChI=1/C17H14ClNO3/c1-10-16(17(21)22-2)14-9-13(20)6-7-15(14)19(10)12-5-3-4-11(18)8-12/h3-9,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2561 kcal/mol

Physical Properties
Molecular Weight: 315.756 g/mol	logS: -4.46011	SlogP: 4.08452	Reactive groups: 0

Topological Properties
Globularity: 0.0806262	Sterimol/B1: 2.08859	Sterimol/B2: 3.62855	Sterimol/B3: 3.86686
Sterimol/B4: 8.70607	Sterimol/L: 14.2848

Surface and Volume Properties
Accessible surface: 545.584	Positive charged surface: 288.826	Negative charged surface: 251.223	Volume: 288.125
Hydrophobic surface: 455.087	Hydrophilic surface: 90.497

Pharmacophoric Properties
Hydrogen bond donors: 1	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.