MMsINC Database Search


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MMsINC code: MMs00472442

Type: Neutral
Formula: C₁₅H₂₁ClN₂O₃

SMILES:

Clc1ccccc1CNC(=O)NC(CC(C)C)C(OC)=O

InChI:

InChI=1/C15H21ClN2O3/c1-10(2)8-13(14(19)21-3)18-15(20)17-9-11-6-4-5-7-12(11)16/h4-7,10,13H,8-9H2,1-3H3,(H2,17,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7552 kcal/mol

Physical Properties
Molecular Weight: 312.797 g/mol	logS: -4.07411	SlogP: 2.9933	Reactive groups: 1

Topological Properties
Globularity: 0.0730084	Sterimol/B1: 2.38312	Sterimol/B2: 2.53077	Sterimol/B3: 4.74481
Sterimol/B4: 8.45556	Sterimol/L: 16.3655

Surface and Volume Properties
Accessible surface: 573.064	Positive charged surface: 366.829	Negative charged surface: 206.235	Volume: 296.625
Hydrophobic surface: 453.028	Hydrophilic surface: 120.036

Pharmacophoric Properties
Hydrogen bond donors: 2	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.