MMsINC Database Search


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MMsINC code: MMs00262168

Type: Neutral
Formula: C₂₅H₂₇ClO₃

SMILES:

Clc1ccccc1COc1cc2OC(=O)C3=C(CCC3)c2cc1CCCCCC

InChI:

InChI=1/C25H27ClO3/c1-2-3-4-5-9-17-14-21-19-11-8-12-20(19)25(27)29-24(21)15-23(17)28-16-18-10-6-7-13-22(18)26/h6-7,10,13-15H,2-5,8-9,11-12,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0999 kcal/mol

Physical Properties
Molecular Weight: 410.941 g/mol	logS: -8.82067	SlogP: 7.16467	Reactive groups: 0

Topological Properties
Globularity: 0.0475192	Sterimol/B1: 2.10799	Sterimol/B2: 2.1498	Sterimol/B3: 4.53171
Sterimol/B4: 12.5944	Sterimol/L: 16.6513

Surface and Volume Properties
Accessible surface: 718.448	Positive charged surface: 437.439	Negative charged surface: 281.009	Volume: 402
Hydrophobic surface: 630.661	Hydrophilic surface: 87.787

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.