MMsINC Database Search


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MMsINC code: MMs01571072

Type: Neutral
Formula: C₂₃H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)COc1ccccc1C(OCC(=O)Nc1ccccc1C)=O

InChI:

InChI=1/C23H20ClNO4/c1-16-6-2-4-8-20(16)25-22(26)15-29-23(27)19-7-3-5-9-21(19)28-14-17-10-12-18(24)13-11-17/h2-13H,14-15H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.28 kcal/mol

Physical Properties
Molecular Weight: 409.869 g/mol	logS: -6.47608	SlogP: 5.28932	Reactive groups: 0

Topological Properties
Globularity: 0.0303527	Sterimol/B1: 2.75811	Sterimol/B2: 4.59061	Sterimol/B3: 4.65216
Sterimol/B4: 9.54839	Sterimol/L: 19.0454

Surface and Volume Properties
Accessible surface: 708.144	Positive charged surface: 386.18	Negative charged surface: 321.964	Volume: 384.125
Hydrophobic surface: 637.655	Hydrophilic surface: 70.489

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.