MMsINC Database Search


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

MMsINC code: MMs01525697

Type: Neutral
Formula: C₁₆H₁₄ClNO₅

SMILES:

Clc1cc(NC(=O)COC(=O)c2cc(O)ccc2)ccc1OC

InChI:

InChI=1/C16H14ClNO5/c1-22-14-6-5-11(8-13(14)17)18-15(20)9-23-16(21)10-3-2-4-12(19)7-10/h2-8,19H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6706 kcal/mol

Physical Properties
Molecular Weight: 335.743 g/mol	logS: -4.18576	SlogP: 2.8497	Reactive groups: 0

Topological Properties
Globularity: 0.0127397	Sterimol/B1: 2.57095	Sterimol/B2: 2.60731	Sterimol/B3: 3.55615
Sterimol/B4: 6.35288	Sterimol/L: 18.8802

Surface and Volume Properties
Accessible surface: 580.683	Positive charged surface: 335.639	Negative charged surface: 245.043	Volume: 292.625
Hydrophobic surface: 440.957	Hydrophilic surface: 139.726

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.