MMsINC Database Search


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MMsINC code: MMs03333964

Type: Neutral
Formula: C₂₄H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)CC(N(Cc1ccccc1)Cc1ccccc1)C(O)=O

InChI:

InChI=1/C24H22ClNO3/c25-21-13-11-20(12-14-21)23(27)15-22(24(28)29)26(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-14,22H,15-17H2,(H,28,29)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.433 kcal/mol

Physical Properties
Molecular Weight: 407.897 g/mol	logS: -5.73553	SlogP: 5.6012	Reactive groups: 0

Topological Properties
Globularity: 0.126181	Sterimol/B1: 2.48358	Sterimol/B2: 3.45461	Sterimol/B3: 4.14345
Sterimol/B4: 10.3579	Sterimol/L: 17.6613

Surface and Volume Properties
Accessible surface: 650.865	Positive charged surface: 328.612	Negative charged surface: 322.253	Volume: 385.875
Hydrophobic surface: 569.01	Hydrophilic surface: 81.855

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.