MMsINC Database Search


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MMsINC code: MMs01080199

Type: Neutral
Formula: C₂₅H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2C)c(c1)C(OCC(=O)c1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.938 kcal/mol

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

Topological Properties
Globularity: 0.00358036	Sterimol/B1: 2.18147	Sterimol/B2: 2.56064	Sterimol/B3: 4.61225
Sterimol/B4: 10.6109	Sterimol/L: 18.3103

Surface and Volume Properties
Accessible surface: 692.729	Positive charged surface: 331.547	Negative charged surface: 350.28	Volume: 386.75
Hydrophobic surface: 610.666	Hydrophilic surface: 82.063

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.