MMsINC Database Search


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MMsINC code: MMs01414557

Type: Neutral
Formula: C₁₈H₂₇ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NCCCOC(C)C

InChI:

InChI=1/C18H27ClN2O3/c1-12(2)16(18(23)20-10-5-11-24-13(3)4)21-17(22)14-6-8-15(19)9-7-14/h6-9,12-13,16H,5,10-11H2,1-4H3,(H,20,23)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2854 kcal/mol

Physical Properties
Molecular Weight: 354.878 g/mol	logS: -4.16745	SlogP: 3.0257	Reactive groups: 0

Topological Properties
Globularity: 0.0516342	Sterimol/B1: 2.00463	Sterimol/B2: 3.28529	Sterimol/B3: 5.34108
Sterimol/B4: 7.29553	Sterimol/L: 21.0685

Surface and Volume Properties
Accessible surface: 666.505	Positive charged surface: 413.588	Negative charged surface: 252.917	Volume: 352.625
Hydrophobic surface: 525.599	Hydrophilic surface: 140.906

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.