MMsINC Database Search


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MMsINC code: MMs02819708

Type: Neutral
Formula: C₂₅H₂₀Cl₃NO₃

SMILES:

Clc1cc(Cl)ccc1OCc1n(c2c(cccc2)c1COC(=O)c1cc(Cl)ccc1)CC

InChI:

InChI=1/C25H20Cl3NO3/c1-2-29-22-9-4-3-8-19(22)20(14-32-25(30)16-6-5-7-17(26)12-16)23(29)15-31-24-11-10-18(27)13-21(24)28/h3-13H,2,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.111 kcal/mol

Physical Properties
Molecular Weight: 488.798 g/mol	logS: -8.2197	SlogP: 8.3566	Reactive groups: 0

Topological Properties
Globularity: 0.140375	Sterimol/B1: 4.54805	Sterimol/B2: 5.35038	Sterimol/B3: 6.26382
Sterimol/B4: 10.4865	Sterimol/L: 15.5458

Surface and Volume Properties
Accessible surface: 760.356	Positive charged surface: 322.896	Negative charged surface: 432.814	Volume: 434.5
Hydrophobic surface: 691.898	Hydrophilic surface: 68.458

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: 0

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Ions/Tautomers related molecules: no related molecules available.