MMsINC Database Search


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MMsINC code: MMs00965029

Type: Neutral
Formula: C₂₄H₂₂ClNO₃

SMILES:

Clc1ccccc1C1CC(=O)c2c([nH]c(C(OCCc3ccccc3)=O)c2C)C1

InChI:

InChI=1/C24H22ClNO3/c1-15-22-20(13-17(14-21(22)27)18-9-5-6-10-19(18)25)26-23(15)24(28)29-12-11-16-7-3-2-4-8-16/h2-10,17,26H,11-14H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9486 kcal/mol

Physical Properties
Molecular Weight: 407.897 g/mol	logS: -5.31443	SlogP: 5.28866	Reactive groups: 0

Topological Properties
Globularity: 0.0422781	Sterimol/B1: 2.05591	Sterimol/B2: 3.71237	Sterimol/B3: 4.9285
Sterimol/B4: 7.96736	Sterimol/L: 21.4442

Surface and Volume Properties
Accessible surface: 693.419	Positive charged surface: 383.291	Negative charged surface: 310.129	Volume: 385.875
Hydrophobic surface: 592.091	Hydrophilic surface: 101.328

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.