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MMsINC code: MMs00868503

Type: Neutral
Formula: C₂₁H₁₉ClO₃

SMILES:

Clc1cc2C3=C(CCCC3)C(Oc2cc1OCc1cc(ccc1)C)=O

InChI:

InChI=1/C21H19ClO3/c1-13-5-4-6-14(9-13)12-24-20-11-19-17(10-18(20)22)15-7-2-3-8-16(15)21(23)25-19/h4-6,9-11H,2-3,7-8,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1547 kcal/mol

Physical Properties
Molecular Weight: 354.833 g/mol	logS: -7.07324	SlogP: 5.74042	Reactive groups: 0

Topological Properties
Globularity: 0.0509315	Sterimol/B1: 2.22956	Sterimol/B2: 4.73392	Sterimol/B3: 5.43543
Sterimol/B4: 6.05402	Sterimol/L: 18.3632

Surface and Volume Properties
Accessible surface: 606.728	Positive charged surface: 345.104	Negative charged surface: 261.624	Volume: 329.625
Hydrophobic surface: 543.298	Hydrophilic surface: 63.43

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.