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MMsINC code: MMs00673949

Type: Neutral
Formula: C₂₁H₁₉ClO₄

SMILES:

Clc1cc2C3=C(CCCC3)C(Oc2cc1OCc1ccccc1OC)=O

InChI:

InChI=1/C21H19ClO4/c1-24-18-9-5-2-6-13(18)12-25-20-11-19-16(10-17(20)22)14-7-3-4-8-15(14)21(23)26-19/h2,5-6,9-11H,3-4,7-8,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3727 kcal/mol

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

Topological Properties
Globularity: 0.0106034	Sterimol/B1: 2.51285	Sterimol/B2: 2.92958	Sterimol/B3: 2.97778
Sterimol/B4: 8.3176	Sterimol/L: 18.2229

Surface and Volume Properties
Accessible surface: 613.381	Positive charged surface: 375.553	Negative charged surface: 237.829	Volume: 339.375
Hydrophobic surface: 548.568	Hydrophilic surface: 64.813

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

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Ions/Tautomers related molecules: no related molecules available.