MMsINC Database Search


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

MMsINC code: MMs01642340

Type: Neutral
Formula: C₂₀H₁₆ClNO₅

SMILES:

Clc1cc(NC(=O)COC(=O)c2cc3c(cc2O)cccc3)ccc1OC

InChI:

InChI=1/C20H16ClNO5/c1-26-18-7-6-14(10-16(18)21)22-19(24)11-27-20(25)15-8-12-4-2-3-5-13(12)9-17(15)23/h2-10,23H,11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.098 kcal/mol

Physical Properties
Molecular Weight: 385.803 g/mol	logS: -6.06364	SlogP: 4.0029	Reactive groups: 0

Topological Properties
Globularity: 0.013536	Sterimol/B1: 2.54186	Sterimol/B2: 3.10863	Sterimol/B3: 4.07496
Sterimol/B4: 7.43473	Sterimol/L: 18.9701

Surface and Volume Properties
Accessible surface: 644.964	Positive charged surface: 368.643	Negative charged surface: 265.503	Volume: 340.75
Hydrophobic surface: 517.624	Hydrophilic surface: 127.34

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.