MMsINC Database Search


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MMsINC code: MMs02573198

Type: Neutral
Formula: C₂₃H₁₈ClNO₄

SMILES:

Clc1cc(C)c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc1

InChI:

InChI=1/C23H18ClNO4/c1-15-13-17(24)11-12-20(15)25-21(26)14-29-23(28)19-10-6-5-9-18(19)22(27)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.233 kcal/mol

Physical Properties
Molecular Weight: 407.853 g/mol	logS: -6.73061	SlogP: 4.67492	Reactive groups: 0

Topological Properties
Globularity: 0.0434519	Sterimol/B1: 3.34912	Sterimol/B2: 4.06135	Sterimol/B3: 4.28268
Sterimol/B4: 8.64409	Sterimol/L: 18.07

Surface and Volume Properties
Accessible surface: 678.655	Positive charged surface: 344.672	Negative charged surface: 333.984	Volume: 374.25
Hydrophobic surface: 596.463	Hydrophilic surface: 82.192

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.