MMsINC Database Search


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MMsINC code: MMs00879056

Type: Neutral
Formula: C₂₁H₂₄ClNO₄

SMILES:

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

InChI:

InChI=1/C21H24ClNO4/c1-3-8-26-9-10-27-21(25)20-13(2)19-17(23-20)11-15(12-18(19)24)14-4-6-16(22)7-5-14/h4-7,15,23H,3,8-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.087 kcal/mol

Physical Properties
Molecular Weight: 389.879 g/mol	logS: -4.15668	SlogP: 4.47259	Reactive groups: 0

Topological Properties
Globularity: 0.0470065	Sterimol/B1: 2.71134	Sterimol/B2: 2.87837	Sterimol/B3: 4.27935
Sterimol/B4: 9.7517	Sterimol/L: 19.0326

Surface and Volume Properties
Accessible surface: 703.21	Positive charged surface: 444.307	Negative charged surface: 258.903	Volume: 369.125
Hydrophobic surface: 572.032	Hydrophilic surface: 131.178

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.