MMsINC Database Search


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MMsINC code: MMs00676077

Type: Neutral
Formula: C₂₁H₁₉ClO₄

SMILES:

Clc1cc2c(OC(=O)C=C2c2ccc(OC)cc2)cc1OCC=C(C)C

InChI:

InChI=1/C21H19ClO4/c1-13(2)8-9-25-20-12-19-17(10-18(20)22)16(11-21(23)26-19)14-4-6-15(24-3)7-5-14/h4-8,10-12H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.997 kcal/mol

Physical Properties
Molecular Weight: 370.832 g/mol	logS: -6.54057	SlogP: 4.86159	Reactive groups: 0

Topological Properties
Globularity: 0.0317401	Sterimol/B1: 3.12329	Sterimol/B2: 3.91267	Sterimol/B3: 5.56908
Sterimol/B4: 5.85059	Sterimol/L: 19.3384

Surface and Volume Properties
Accessible surface: 643.881	Positive charged surface: 372.93	Negative charged surface: 270.952	Volume: 347.375
Hydrophobic surface: 545.768	Hydrophilic surface: 98.113

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.