MMsINC Database Search


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MMsINC code: MMs02573743

Type: Neutral
Formula: C₂₁H₂₄ClNO₄

SMILES:

Clc1ccc(OC(C(OCC(=O)Nc2ccc(cc2)CCCC)=O)C)cc1

InChI:

InChI=1/C21H24ClNO4/c1-3-4-5-16-6-10-18(11-7-16)23-20(24)14-26-21(25)15(2)27-19-12-8-17(22)9-13-19/h6-13,15H,3-5,14H2,1-2H3,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8525 kcal/mol

Physical Properties
Molecular Weight: 389.879 g/mol	logS: -6.92094	SlogP: 4.63177	Reactive groups: 0

Topological Properties
Globularity: 0.025135	Sterimol/B1: 2.12006	Sterimol/B2: 3.59016	Sterimol/B3: 4.91646
Sterimol/B4: 6.12794	Sterimol/L: 24.1439

Surface and Volume Properties
Accessible surface: 720.524	Positive charged surface: 419.983	Negative charged surface: 300.541	Volume: 373.875
Hydrophobic surface: 587.564	Hydrophilic surface: 132.96

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.