MMsINC Database Search


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MMsINC code: MMs01979506

Type: Neutral
Formula: C₂₁H₁₉ClO₃

SMILES:

Clc1ccccc1COc1cc(cc2OC(=O)C3=C(c12)CCCC3)C

InChI:

InChI=1/C21H19ClO3/c1-13-10-18(24-12-14-6-2-5-9-17(14)22)20-15-7-3-4-8-16(15)21(23)25-19(20)11-13/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)=102.047 kcal/mol

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

Topological Properties
Globularity: 0.0266924	Sterimol/B1: 1.969	Sterimol/B2: 2.942	Sterimol/B3: 2.97008
Sterimol/B4: 11.0935	Sterimol/L: 14.8286

Surface and Volume Properties
Accessible surface: 570.654	Positive charged surface: 318.283	Negative charged surface: 252.37	Volume: 332
Hydrophobic surface: 508.879	Hydrophilic surface: 61.775

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.