MMsINC Database Search


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MMsINC code: MMs00701713

Type: Neutral
Formula: C₂₅H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)c1cc(nc2c1cccc2C)-c1ccccc1

InChI:

InChI=1/C25H18ClNO3/c1-16-6-5-9-20-21(14-22(27-24(16)20)17-7-3-2-4-8-17)25(29)30-15-23(28)18-10-12-19(26)13-11-18/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.306 kcal/mol

Physical Properties
Molecular Weight: 415.876 g/mol	logS: -7.74434	SlogP: 5.90332	Reactive groups: 0

Topological Properties
Globularity: 0.00354828	Sterimol/B1: 2.18157	Sterimol/B2: 2.56062	Sterimol/B3: 4.62859
Sterimol/B4: 9.41858	Sterimol/L: 19.5351

Surface and Volume Properties
Accessible surface: 692.298	Positive charged surface: 330.022	Negative charged surface: 351.374	Volume: 389.375
Hydrophobic surface: 610.031	Hydrophilic surface: 82.267

Pharmacophoric Properties
Hydrogen bond donors: 0	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.