MMsINC Database Search


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MMsINC code: MMs02167909

Type: Neutral
Formula: C₂₀H₂₈ClNO₃

SMILES:

Clc1ccc(cc1)C1CCC(CC1)C(=O)NC(C(C)C)C(OCC)=O

InChI:

InChI=1/C20H28ClNO3/c1-4-25-20(24)18(13(2)3)22-19(23)16-7-5-14(6-8-16)15-9-11-17(21)12-10-15/h9-14,16,18H,4-8H2,1-3H3,(H,22,23)/t14-,16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6789 kcal/mol

Physical Properties
Molecular Weight: 365.901 g/mol	logS: -5.32021	SlogP: 4.3177	Reactive groups: 0

Topological Properties
Globularity: 0.0600737	Sterimol/B1: 2.48843	Sterimol/B2: 3.32798	Sterimol/B3: 4.29407
Sterimol/B4: 7.20155	Sterimol/L: 20.627

Surface and Volume Properties
Accessible surface: 653.545	Positive charged surface: 410.324	Negative charged surface: 243.222	Volume: 360.375
Hydrophobic surface: 544.836	Hydrophilic surface: 108.709

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.