MMsINC Database Search


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

MMsINC code: MMs00636368

Type: Neutral
Formula: C₂₁H₁₉ClO₄

SMILES:

Clc1cc2C3=C(CCCC3)C(Oc2cc1OCc1ccc(OC)cc1)=O

InChI:

InChI=1/C21H19ClO4/c1-24-14-8-6-13(7-9-14)12-25-20-11-19-17(10-18(20)22)15-4-2-3-5-16(15)21(23)26-19/h6-11H,2-5,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4316 kcal/mol

Physical Properties
Molecular Weight: 370.832 g/mol	logS: -6.6497	SlogP: 5.4406	Reactive groups: 0

Topological Properties
Globularity: 0.0327172	Sterimol/B1: 2.62378	Sterimol/B2: 4.6576	Sterimol/B3: 4.74223
Sterimol/B4: 5.48575	Sterimol/L: 20.4037

Surface and Volume Properties
Accessible surface: 623.694	Positive charged surface: 376.286	Negative charged surface: 247.408	Volume: 339.75
Hydrophobic surface: 551.275	Hydrophilic surface: 72.419

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.