MMsINC Database Search


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MMsINC code: MMs00709403

Type: Neutral
Formula: C₁₄H₁₉ClN₂O₃

SMILES:

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

InChI:

InChI=1/C14H19ClN2O3/c1-9(12(19)17-14(2,3)8-18)16-13(20)10-4-6-11(15)7-5-10/h4-7,9,18H,8H2,1-3H3,(H,16,20)(H,17,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1505 kcal/mol

Physical Properties
Molecular Weight: 298.77 g/mol	logS: -3.21696	SlogP: 1.3454	Reactive groups: 0

Topological Properties
Globularity: 0.0593144	Sterimol/B1: 2.19751	Sterimol/B2: 2.41896	Sterimol/B3: 4.88868
Sterimol/B4: 6.25144	Sterimol/L: 17.7365

Surface and Volume Properties
Accessible surface: 547.351	Positive charged surface: 312.977	Negative charged surface: 234.374	Volume: 280.25
Hydrophobic surface: 390.528	Hydrophilic surface: 156.823

Pharmacophoric Properties
Hydrogen bond donors: 3	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.