MMsINC Database Search


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MMsINC code: MMs00965427

Type: Neutral
Formula: C₂₃H₂₀ClNO₃

SMILES:

Clc1ccccc1C1CC(=O)c2c([nH]c(C(OCC)=O)c2-c2ccccc2)C1

InChI:

InChI=1/C23H20ClNO3/c1-2-28-23(27)22-20(14-8-4-3-5-9-14)21-18(25-22)12-15(13-19(21)26)16-10-6-7-11-17(16)24/h3-11,15,25H,2,12-13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7799 kcal/mol

Physical Properties
Molecular Weight: 393.87 g/mol	logS: -6.07818	SlogP: 5.42447	Reactive groups: 0

Topological Properties
Globularity: 0.072079	Sterimol/B1: 1.969	Sterimol/B2: 3.56789	Sterimol/B3: 5.06142
Sterimol/B4: 10.8658	Sterimol/L: 16.7158

Surface and Volume Properties
Accessible surface: 659.23	Positive charged surface: 377.608	Negative charged surface: 281.621	Volume: 368.25
Hydrophobic surface: 546.904	Hydrophilic surface: 112.326

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.