MMsINC Database Search


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MMsINC code: MMs00705354

Type: Neutral
Formula: C₂₅H₁₈ClNO₃

SMILES:

Clc1ccccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)c1ccc(cc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.444 kcal/mol

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

Topological Properties
Globularity: 0.0164992	Sterimol/B1: 3.23427	Sterimol/B2: 3.93887	Sterimol/B3: 6.56378
Sterimol/B4: 7.35169	Sterimol/L: 18.3995

Surface and Volume Properties
Accessible surface: 697.949	Positive charged surface: 354.03	Negative charged surface: 334.634	Volume: 388.625
Hydrophobic surface: 618.788	Hydrophilic surface: 79.161

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.