MMsINC Database Search


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MMsINC code: MMs01081160

Type: Neutral
Formula: C₂₄H₁₅Cl₂NO₃

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)c1ccc(Cl)cc1)=O

InChI:

InChI=1/C24H15Cl2NO3/c25-17-9-5-15(6-10-17)22-13-20(19-3-1-2-4-21(19)27-22)24(29)30-14-23(28)16-7-11-18(26)12-8-16/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.736 kcal/mol

Physical Properties
Molecular Weight: 436.294 g/mol	logS: -8.31816	SlogP: 6.2483	Reactive groups: 0

Topological Properties
Globularity: 0.00212068	Sterimol/B1: 2.24024	Sterimol/B2: 2.50386	Sterimol/B3: 2.51221
Sterimol/B4: 12.523	Sterimol/L: 19.435

Surface and Volume Properties
Accessible surface: 695.427	Positive charged surface: 287.877	Negative charged surface: 396.478	Volume: 384.5
Hydrophobic surface: 611.945	Hydrophilic surface: 83.482

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.