MMsINC Database Search


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MMsINC code: MMs02906789

Type: Neutral
Formula: C₂₁H₂₅ClO₃

SMILES:

Clc1cc(C)c(OC(=O)CCCOc2cc(C)c(cc2)C(C)C)cc1

InChI:

InChI=1/C21H25ClO3/c1-14(2)19-9-8-18(13-15(19)3)24-11-5-6-21(23)25-20-10-7-17(22)12-16(20)4/h7-10,12-14H,5-6,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6678 kcal/mol

Physical Properties
Molecular Weight: 360.881 g/mol	logS: -6.53249	SlogP: 5.84484	Reactive groups: 0

Topological Properties
Globularity: 0.046055	Sterimol/B1: 2.41384	Sterimol/B2: 3.92593	Sterimol/B3: 4.52375
Sterimol/B4: 6.21028	Sterimol/L: 21.6129

Surface and Volume Properties
Accessible surface: 671.153	Positive charged surface: 393.958	Negative charged surface: 277.195	Volume: 358.875
Hydrophobic surface: 598.82	Hydrophilic surface: 72.333

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.