MMsINC Database Search


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MMsINC code: MMs02820163

Type: Neutral
Formula: C₂₇H₂₆ClNO₃

SMILES:

Clc1cc(ccc1)C(OCc1c2c(n(CC)c1COc1cc(cc(c1)C)C)cccc2)=O

InChI:

InChI=1/C27H26ClNO3/c1-4-29-25-11-6-5-10-23(25)24(16-32-27(30)20-8-7-9-21(28)15-20)26(29)17-31-22-13-18(2)12-19(3)14-22/h5-15H,4,16-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5251 kcal/mol

Physical Properties
Molecular Weight: 447.962 g/mol	logS: -7.69896	SlogP: 7.66664	Reactive groups: 0

Topological Properties
Globularity: 0.155705	Sterimol/B1: 3.96922	Sterimol/B2: 4.1515	Sterimol/B3: 5.24643
Sterimol/B4: 10.8568	Sterimol/L: 16.3187

Surface and Volume Properties
Accessible surface: 771.252	Positive charged surface: 416.442	Negative charged surface: 350.134	Volume: 436.75
Hydrophobic surface: 702.65	Hydrophilic surface: 68.602

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.