MMsINC Database Search


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MMsINC code: MMs00472447

Type: Neutral
Formula: C₁₆H₂₃ClN₂O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)NC(CC(C)C)C(OC)=O

InChI:

InChI=1/C16H23ClN2O3/c1-11(2)10-14(15(20)22-3)19-16(21)18-9-8-12-4-6-13(17)7-5-12/h4-7,11,14H,8-10H2,1-3H3,(H2,18,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7204 kcal/mol

Physical Properties
Molecular Weight: 326.824 g/mol	logS: -4.13558	SlogP: 2.76937	Reactive groups: 1

Topological Properties
Globularity: 0.0587209	Sterimol/B1: 2.23298	Sterimol/B2: 2.73822	Sterimol/B3: 4.17766
Sterimol/B4: 7.97197	Sterimol/L: 19.1144

Surface and Volume Properties
Accessible surface: 613.603	Positive charged surface: 395.248	Negative charged surface: 218.355	Volume: 317
Hydrophobic surface: 490.509	Hydrophilic surface: 123.094

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.