MMsINC Database Search


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

MMsINC code: MMs01368076

Type: Neutral
Formula: C₁₉H₁₄ClNO₅

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)C=1Oc2c(cccc2)C(=O)C=1

InChI:

InChI=1/C19H14ClNO5/c20-13-7-5-12(6-8-13)10-21-18(23)11-25-19(24)17-9-15(22)14-3-1-2-4-16(14)26-17/h1-9H,10-11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0484 kcal/mol

Physical Properties
Molecular Weight: 371.776 g/mol	logS: -5.86352	SlogP: 2.925	Reactive groups: 1

Topological Properties
Globularity: 0.0236293	Sterimol/B1: 3.45445	Sterimol/B2: 3.61809	Sterimol/B3: 3.61917
Sterimol/B4: 6.13398	Sterimol/L: 21.4037

Surface and Volume Properties
Accessible surface: 636.943	Positive charged surface: 319.395	Negative charged surface: 317.549	Volume: 323.375
Hydrophobic surface: 495.119	Hydrophilic surface: 141.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.