MMsINC Database Search


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MMsINC code: MMs00869266

Type: Neutral
Formula: C₂₅H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(OCC(=O)c1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.522 kcal/mol

Physical Properties
Molecular Weight: 415.876 g/mol	logS: -8.05779	SlogP: 5.90332	Reactive groups: 0

Topological Properties
Globularity: 0.00387196	Sterimol/B1: 2.04958	Sterimol/B2: 2.50175	Sterimol/B3: 2.51335
Sterimol/B4: 14.1688	Sterimol/L: 17.9431

Surface and Volume Properties
Accessible surface: 704.051	Positive charged surface: 337.091	Negative charged surface: 355.776	Volume: 388.5
Hydrophobic surface: 621.775	Hydrophilic surface: 82.276

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.