MMsINC Database Search


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MMsINC code: MMs00964826

Type: Neutral
Formula: C₂₁H₂₄ClNO₃

SMILES:

Clc1ccc(cc1)C1CC(=O)c2c([nH]c(C(OCCCCC)=O)c2C)C1

InChI:

InChI=1/C21H24ClNO3/c1-3-4-5-10-26-21(25)20-13(2)19-17(23-20)11-15(12-18(19)24)14-6-8-16(22)9-7-14/h6-9,15,23H,3-5,10-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1964 kcal/mol

Physical Properties
Molecular Weight: 373.88 g/mol	logS: -5.04448	SlogP: 5.23619	Reactive groups: 0

Topological Properties
Globularity: 0.0292465	Sterimol/B1: 3.70254	Sterimol/B2: 3.76834	Sterimol/B3: 3.93389
Sterimol/B4: 7.47663	Sterimol/L: 21.3392

Surface and Volume Properties
Accessible surface: 676.905	Positive charged surface: 415.508	Negative charged surface: 261.397	Volume: 360.375
Hydrophobic surface: 549.932	Hydrophilic surface: 126.973

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.