MMsINC Database Search


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MMsINC code: MMs01080205

Type: Neutral
Formula: C₂₅H₁₈ClNO₃

SMILES:

Clc1c2nc(-c3ccccc3)c(C)c(c2ccc1)C(OCC(=O)c1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.147 kcal/mol

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

Topological Properties
Globularity: 0.0499699	Sterimol/B1: 3.09993	Sterimol/B2: 4.10124	Sterimol/B3: 4.73076
Sterimol/B4: 8.77457	Sterimol/L: 19.1286

Surface and Volume Properties
Accessible surface: 685.613	Positive charged surface: 325.775	Negative charged surface: 352.805	Volume: 384.75
Hydrophobic surface: 605.842	Hydrophilic surface: 79.771

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.