MMsINC Database Search


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MMsINC code: MMs01776020

Type: Neutral
Formula: C₂₂H₂₁ClO₃

SMILES:

Clc1ccc(cc1)COc1cc2OC(=O)C3=C(CCC3)c2cc1CCC

InChI:

InChI=1/C22H21ClO3/c1-2-4-15-11-19-17-5-3-6-18(17)22(24)26-21(19)12-20(15)25-13-14-7-9-16(23)10-8-14/h7-12H,2-6,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0861 kcal/mol

Physical Properties
Molecular Weight: 368.86 g/mol	logS: -7.27501	SlogP: 5.99437	Reactive groups: 0

Topological Properties
Globularity: 0.0516841	Sterimol/B1: 2.15941	Sterimol/B2: 3.255	Sterimol/B3: 4.01342
Sterimol/B4: 9.50999	Sterimol/L: 18.898

Surface and Volume Properties
Accessible surface: 635.587	Positive charged surface: 369.005	Negative charged surface: 266.582	Volume: 350.25
Hydrophobic surface: 547.338	Hydrophilic surface: 88.249

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.