MMsINC Database Search


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MMsINC code: MMs03102088

Type: Neutral
Formula: C₂₁H₂₆Cl₂O₂

SMILES:

Clc1cc(C(C)C)c(O)c(Cc2c(C)c(Cl)cc(C(C)C)c2O)c1C

InChI:

InChI=1/C21H26Cl2O2/c1-10(2)14-8-18(22)12(5)16(20(14)24)7-17-13(6)19(23)9-15(11(3)4)21(17)25/h8-11,24-25H,7H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.4 kcal/mol

Physical Properties
Molecular Weight: 381.343 g/mol	logS: -6.63525	SlogP: 6.85901	Reactive groups: 0

Topological Properties
Globularity: 0.235896	Sterimol/B1: 2.24958	Sterimol/B2: 3.65203	Sterimol/B3: 6.8255
Sterimol/B4: 8.60227	Sterimol/L: 15.0098

Surface and Volume Properties
Accessible surface: 613.145	Positive charged surface: 347.537	Negative charged surface: 265.608	Volume: 366.875
Hydrophobic surface: 502.399	Hydrophilic surface: 110.746

Pharmacophoric Properties
Hydrogen bond donors: 2	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.