MMsINC Database Search


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

MMsINC code: MMs00668375

Type: Neutral
Formula: C₂₁H₁₇ClO₅

SMILES:

Clc1cc2C3=C(CCC3)C(Oc2cc1OC(C(OC)=O)c1ccccc1)=O

InChI:

InChI=1/C21H17ClO5/c1-25-21(24)19(12-6-3-2-4-7-12)26-18-11-17-15(10-16(18)22)13-8-5-9-14(13)20(23)27-17/h2-4,6-7,10-11,19H,5,8-9H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.908 kcal/mol

Physical Properties
Molecular Weight: 384.815 g/mol	logS: -6.49227	SlogP: 4.5851	Reactive groups: 0

Topological Properties
Globularity: 0.0712025	Sterimol/B1: 2.31626	Sterimol/B2: 2.38218	Sterimol/B3: 5.49157
Sterimol/B4: 8.71754	Sterimol/L: 17.4482

Surface and Volume Properties
Accessible surface: 624.271	Positive charged surface: 357.998	Negative charged surface: 266.273	Volume: 343.75
Hydrophobic surface: 536.577	Hydrophilic surface: 87.694

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.