MMsINC Database Search


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MMsINC code: MMs00281583

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)C(=O)NCC1OCCC1

InChI:

InChI=1/C15H19ClN2O3/c16-12-5-3-11(4-6-12)7-8-17-14(19)15(20)18-10-13-2-1-9-21-13/h3-6,13H,1-2,7-10H2,(H,17,19)(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0768 kcal/mol

Physical Properties
Molecular Weight: 310.781 g/mol	logS: -3.19436	SlogP: 1.29387	Reactive groups: 0

Topological Properties
Globularity: 0.0329949	Sterimol/B1: 2.36162	Sterimol/B2: 3.25509	Sterimol/B3: 4.24941
Sterimol/B4: 4.39418	Sterimol/L: 20.4333

Surface and Volume Properties
Accessible surface: 584.701	Positive charged surface: 363.697	Negative charged surface: 221.004	Volume: 288
Hydrophobic surface: 471.989	Hydrophilic surface: 112.712

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.