MMsINC Database Search


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MMsINC code: MMs01757348

Type: Neutral
Formula: C₂₀H₂₀ClNO₃

SMILES:

Clc1ccc(-n2c3c(cc(OCC)cc3)c(C(OCC)=O)c2C)cc1

InChI:

InChI=1/C20H20ClNO3/c1-4-24-16-10-11-18-17(12-16)19(20(23)25-5-2)13(3)22(18)15-8-6-14(21)7-9-15/h6-12H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2002 kcal/mol

Physical Properties
Molecular Weight: 357.837 g/mol	logS: -5.52686	SlogP: 5.16772	Reactive groups: 0

Topological Properties
Globularity: 0.0784732	Sterimol/B1: 3.41906	Sterimol/B2: 3.76518	Sterimol/B3: 3.9664
Sterimol/B4: 10.7306	Sterimol/L: 16.1673

Surface and Volume Properties
Accessible surface: 642.915	Positive charged surface: 356.927	Negative charged surface: 280.453	Volume: 342.125
Hydrophobic surface: 551.446	Hydrophilic surface: 91.469

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.