MMsINC Database Search


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MMsINC code: MMs01660231

Type: Neutral
Formula: C₂₃H₂₀ClNO₃

SMILES:

Clc1cc(ccc1)C(=O)COC(=O)c1c2CCCCCc2nc2c1cccc2

InChI:

InChI=1/C23H20ClNO3/c24-16-8-6-7-15(13-16)21(26)14-28-23(27)22-17-9-2-1-3-11-19(17)25-20-12-5-4-10-18(20)22/h4-8,10,12-13H,1-3,9,11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.441 kcal/mol

Physical Properties
Molecular Weight: 393.87 g/mol	logS: -6.79272	SlogP: 5.19674	Reactive groups: 0

Topological Properties
Globularity: 0.0663475	Sterimol/B1: 2.61678	Sterimol/B2: 4.25523	Sterimol/B3: 4.53194
Sterimol/B4: 10.0404	Sterimol/L: 16.9765

Surface and Volume Properties
Accessible surface: 651.669	Positive charged surface: 334.232	Negative charged surface: 311.901	Volume: 363.75
Hydrophobic surface: 569.222	Hydrophilic surface: 82.447

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.