MMsINC Database Search


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MMsINC code: MMs00910352

Type: Neutral
Formula: C₂₃H₂₅ClO₃

SMILES:

Clc1ccc(cc1)COc1cc2OC(=O)C(CCCCCC)=C(c2cc1)C

InChI:

InChI=1/C23H25ClO3/c1-3-4-5-6-7-21-16(2)20-13-12-19(14-22(20)27-23(21)25)26-15-17-8-10-18(24)11-9-17/h8-14H,3-7,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5545 kcal/mol

Physical Properties
Molecular Weight: 384.903 g/mol	logS: -8.24702	SlogP: 6.8483	Reactive groups: 0

Topological Properties
Globularity: 0.0407256	Sterimol/B1: 2.64281	Sterimol/B2: 2.82587	Sterimol/B3: 5.57211
Sterimol/B4: 6.19726	Sterimol/L: 24.0709

Surface and Volume Properties
Accessible surface: 701.192	Positive charged surface: 405.016	Negative charged surface: 296.176	Volume: 378.625
Hydrophobic surface: 613.144	Hydrophilic surface: 88.048

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.