MMsINC Database Search


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MMsINC code: MMs02036028

Type: Neutral
Formula: C₁₅H₂₁ClN₂O₃

SMILES:

Clc1cc(NC(=O)CC(NCC(C)C)C(O)=O)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2477 kcal/mol

Physical Properties
Molecular Weight: 312.797 g/mol	logS: -2.85718	SlogP: 2.67582	Reactive groups: 0

Topological Properties
Globularity: 0.0480493	Sterimol/B1: 3.00807	Sterimol/B2: 3.46257	Sterimol/B3: 3.63196
Sterimol/B4: 7.45564	Sterimol/L: 15.4224

Surface and Volume Properties
Accessible surface: 575.004	Positive charged surface: 350.44	Negative charged surface: 224.564	Volume: 295.375
Hydrophobic surface: 411.212	Hydrophilic surface: 163.792

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.