MMsINC Database Search


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MMsINC code: MMs01312357

Type: Neutral
Formula: C₂₃H₂₀ClNO₃

SMILES:

Clc1ccccc1CNC(=O)COC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H20ClNO3/c24-20-14-8-7-13-19(20)15-25-21(26)16-28-23(27)22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,22H,15-16H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.663 kcal/mol

Physical Properties
Molecular Weight: 393.87 g/mol	logS: -6.1453	SlogP: 4.5979	Reactive groups: 0

Topological Properties
Globularity: 0.077029	Sterimol/B1: 2.12313	Sterimol/B2: 3.51069	Sterimol/B3: 4.39326
Sterimol/B4: 9.01073	Sterimol/L: 18.7007

Surface and Volume Properties
Accessible surface: 682.602	Positive charged surface: 361.823	Negative charged surface: 320.779	Volume: 374.125
Hydrophobic surface: 605.33	Hydrophilic surface: 77.272

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.