MMsINC Database Search


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MMsINC code: MMs00740395

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₃

SMILES:

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

InChI:

InChI=1/C13H17ClN2O3/c1-9(17)8-16-13(19)12(18)15-7-6-10-2-4-11(14)5-3-10/h2-5,9,17H,6-8H2,1H3,(H,15,18)(H,16,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7631 kcal/mol

Physical Properties
Molecular Weight: 284.743 g/mol	logS: -2.62401	SlogP: 0.49567	Reactive groups: 0

Topological Properties
Globularity: 0.0374168	Sterimol/B1: 3.26438	Sterimol/B2: 3.41807	Sterimol/B3: 3.48579
Sterimol/B4: 3.77944	Sterimol/L: 19.4727

Surface and Volume Properties
Accessible surface: 548.115	Positive charged surface: 317.676	Negative charged surface: 230.439	Volume: 263.875
Hydrophobic surface: 378.541	Hydrophilic surface: 169.574

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.