MMsINC Database Search


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MMsINC code: MMs00590126

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2cc(C)c(cc2)C)C)cc1

InChI:

InChI=1/C18H20ClNO2/c1-11-5-7-16(10-12(11)2)20-18(21)14(4)22-17-8-6-15(19)9-13(17)3/h5-10,14H,1-4H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5187 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -5.6015	SlogP: 4.67126	Reactive groups: 0

Topological Properties
Globularity: 0.037986	Sterimol/B1: 3.15021	Sterimol/B2: 3.17112	Sterimol/B3: 4.04758
Sterimol/B4: 5.65396	Sterimol/L: 18.1899

Surface and Volume Properties
Accessible surface: 597.324	Positive charged surface: 321.103	Negative charged surface: 276.22	Volume: 310
Hydrophobic surface: 539.365	Hydrophilic surface: 57.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.