MMsINC Database Search


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MMsINC code: MMs00965049

Type: Neutral
Formula: C₂₄H₂₂ClNO₃

SMILES:

Clc1ccccc1C1CC(=O)c2c([nH]c(C(OCc3ccc(cc3)C)=O)c2C)C1

InChI:

InChI=1/C24H22ClNO3/c1-14-7-9-16(10-8-14)13-29-24(28)23-15(2)22-20(26-23)11-17(12-21(22)27)18-5-3-4-6-19(18)25/h3-10,17,26H,11-13H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0516 kcal/mol

Physical Properties
Molecular Weight: 407.897 g/mol	logS: -5.72688	SlogP: 5.82101	Reactive groups: 0

Topological Properties
Globularity: 0.0512951	Sterimol/B1: 2.28313	Sterimol/B2: 3.7278	Sterimol/B3: 4.915
Sterimol/B4: 9.19917	Sterimol/L: 19.0953

Surface and Volume Properties
Accessible surface: 698.354	Positive charged surface: 382.617	Negative charged surface: 315.737	Volume: 383.5
Hydrophobic surface: 592.253	Hydrophilic surface: 106.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.