MMsINC Database Search


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MMsINC code: MMs00147275

Type: Neutral
Formula: C₂₀H₂₄ClNO₅

SMILES:

Clc1cc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c(OC)cc1

InChI:

InChI=1/C20H24ClNO5/c1-5-25-17-10-13(11-18(26-6-2)19(17)27-7-3)20(23)22-15-12-14(21)8-9-16(15)24-4/h8-12H,5-7H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.054 kcal/mol

Physical Properties
Molecular Weight: 393.867 g/mol	logS: -5.27231	SlogP: 4.797	Reactive groups: 0

Topological Properties
Globularity: 0.0438322	Sterimol/B1: 2.53842	Sterimol/B2: 3.47893	Sterimol/B3: 3.48952
Sterimol/B4: 11.124	Sterimol/L: 16.8408

Surface and Volume Properties
Accessible surface: 708.091	Positive charged surface: 472.323	Negative charged surface: 235.767	Volume: 370.125
Hydrophobic surface: 587.079	Hydrophilic surface: 121.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.