MMsINC Database Search


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MMsINC code: MMs01403676

Type: Neutral
Formula: C₂₃H₂₀ClNO₄

SMILES:

Clc1ccccc1C(=O)NCCC(Oc1ccc(OCc2ccccc2)cc1)=O

InChI:

InChI=1/C23H20ClNO4/c24-21-9-5-4-8-20(21)23(27)25-15-14-22(26)29-19-12-10-18(11-13-19)28-16-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.383 kcal/mol

Physical Properties
Molecular Weight: 409.869 g/mol	logS: -6.106	SlogP: 4.9109	Reactive groups: 0

Topological Properties
Globularity: 0.015436	Sterimol/B1: 3.5845	Sterimol/B2: 3.65842	Sterimol/B3: 4.31933
Sterimol/B4: 4.56361	Sterimol/L: 24.7636

Surface and Volume Properties
Accessible surface: 720.307	Positive charged surface: 389.284	Negative charged surface: 331.023	Volume: 384
Hydrophobic surface: 645.38	Hydrophilic surface: 74.927

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.