MMsINC Database Search


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MMsINC code: MMs00995483

Type: Neutral
Formula: C₂₃H₂₄ClNO₃

SMILES:

Clc1c2OCN(Cc2c2OC(=O)C=C(c2c1)CCCC)CCc1ccccc1

InChI:

InChI=1/C23H24ClNO3/c1-2-3-9-17-12-21(26)28-22-18(17)13-20(24)23-19(22)14-25(15-27-23)11-10-16-7-5-4-6-8-16/h4-8,12-13H,2-3,9-11,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3242 kcal/mol

Physical Properties
Molecular Weight: 397.902 g/mol	logS: -6.98689	SlogP: 5.49357	Reactive groups: 0

Topological Properties
Globularity: 0.0332277	Sterimol/B1: 2.33365	Sterimol/B2: 4.3223	Sterimol/B3: 4.88842
Sterimol/B4: 6.98103	Sterimol/L: 21.1783

Surface and Volume Properties
Accessible surface: 677.303	Positive charged surface: 408.843	Negative charged surface: 268.46	Volume: 379.875
Hydrophobic surface: 572.455	Hydrophilic surface: 104.848

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.