MMsINC Database Search


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MMsINC code: MMs02314225

Type: Neutral
Formula: C₂₄H₂₅ClO₃

SMILES:

Clc1cc(Cc2cc(cc(C)c2O)C)c(O)c(c1)Cc1cc(cc(C)c1O)C

InChI:

InChI=1/C24H25ClO3/c1-13-5-15(3)22(26)17(7-13)9-19-11-21(25)12-20(24(19)28)10-18-8-14(2)6-16(4)23(18)27/h5-8,11-12,26-28H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2187 kcal/mol

Physical Properties
Molecular Weight: 396.914 g/mol	logS: -5.90796	SlogP: 5.87202	Reactive groups: 0

Topological Properties
Globularity: 0.0744634	Sterimol/B1: 2.22776	Sterimol/B2: 2.87581	Sterimol/B3: 5.18417
Sterimol/B4: 9.87055	Sterimol/L: 17.609

Surface and Volume Properties
Accessible surface: 674.341	Positive charged surface: 401.057	Negative charged surface: 273.284	Volume: 391.375
Hydrophobic surface: 610.811	Hydrophilic surface: 63.53

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.