MMsINC Database Search


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MMsINC code: MMs02125133

Type: Neutral
Formula: C₂₃H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)CC(NC(c1ccccc1)c1ccccc1)C(O)=O

InChI:

InChI=1/C23H20ClNO3/c24-19-13-11-16(12-14-19)21(26)15-20(23(27)28)25-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20,22,25H,15H2,(H,27,28)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.578 kcal/mol

Physical Properties
Molecular Weight: 393.87 g/mol	logS: -5.60458	SlogP: 4.8407	Reactive groups: 0

Topological Properties
Globularity: 0.207938	Sterimol/B1: 2.92365	Sterimol/B2: 4.90461	Sterimol/B3: 6.87934
Sterimol/B4: 6.96383	Sterimol/L: 17.5689

Surface and Volume Properties
Accessible surface: 641.86	Positive charged surface: 325.413	Negative charged surface: 316.447	Volume: 373
Hydrophobic surface: 543.493	Hydrophilic surface: 98.367

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.