MMsINC Database Search


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MMsINC code: MMs00511680

Type: Neutral
Formula: C₂₀H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)CCn1c2c(cc(O)cc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C20H20ClNO3/c1-3-25-20(24)19-13(2)22(18-9-8-16(23)12-17(18)19)11-10-14-4-6-15(21)7-5-14/h4-9,12,23H,3,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3798 kcal/mol

Physical Properties
Molecular Weight: 357.837 g/mol	logS: -4.79283	SlogP: 4.99449	Reactive groups: 0

Topological Properties
Globularity: 0.0546695	Sterimol/B1: 2.21236	Sterimol/B2: 2.2148	Sterimol/B3: 5.05761
Sterimol/B4: 9.07941	Sterimol/L: 18.1923

Surface and Volume Properties
Accessible surface: 629.765	Positive charged surface: 335.337	Negative charged surface: 288.728	Volume: 341.375
Hydrophobic surface: 518.562	Hydrophilic surface: 111.203

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

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Ions/Tautomers related molecules: no related molecules available.