MMsINC Database Search


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

MMsINC code: MMs01549939

Type: Neutral
Formula: C₁₈H₁₆ClNO₅

SMILES:

Clc1ccccc1CNC(=O)COC(=O)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C18H16ClNO5/c1-24-17(22)12-6-8-13(9-7-12)18(23)25-11-16(21)20-10-14-4-2-3-5-15(14)19/h2-9H,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0262 kcal/mol

Physical Properties
Molecular Weight: 361.781 g/mol	logS: -4.8231	SlogP: 2.8662	Reactive groups: 0

Topological Properties
Globularity: 0.0221059	Sterimol/B1: 2.55807	Sterimol/B2: 3.68578	Sterimol/B3: 4.44141
Sterimol/B4: 6.20118	Sterimol/L: 21.3202

Surface and Volume Properties
Accessible surface: 627.392	Positive charged surface: 359.684	Negative charged surface: 267.708	Volume: 325.75
Hydrophobic surface: 500.231	Hydrophilic surface: 127.161

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.