MMsINC Database Search


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MMsINC code: MMs01309886

Type: Neutral
Formula: C₂₃H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)c1ccccc1C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C23H18ClNO4/c24-18-12-10-17(11-13-18)22(27)19-8-4-5-9-20(19)23(28)29-15-21(26)25-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0491 kcal/mol

Physical Properties
Molecular Weight: 407.853 g/mol	logS: -6.51418	SlogP: 4.3106	Reactive groups: 0

Topological Properties
Globularity: 0.059593	Sterimol/B1: 3.87423	Sterimol/B2: 4.43727	Sterimol/B3: 6.2342
Sterimol/B4: 7.07638	Sterimol/L: 17.8883

Surface and Volume Properties
Accessible surface: 695.448	Positive charged surface: 355.731	Negative charged surface: 339.717	Volume: 375.5
Hydrophobic surface: 590.284	Hydrophilic surface: 105.164

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.