MMsINC Database Search


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MMsINC code: MMs02087317

Type: Neutral
Formula: C₁₃H₁₈ClN₃O₃

SMILES:

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

InChI:

InChI=1/C13H18ClN3O3/c1-8-2-3-9(6-10(8)14)17-12(18)7-11(13(19)20)16-5-4-15/h2-3,6,11,16H,4-5,7,15H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5082 kcal/mol

Physical Properties
Molecular Weight: 299.758 g/mol	logS: -1.81779	SlogP: 0.97852	Reactive groups: 0

Topological Properties
Globularity: 0.0329784	Sterimol/B1: 2.63249	Sterimol/B2: 3.02916	Sterimol/B3: 4.1061
Sterimol/B4: 6.46724	Sterimol/L: 14.6494

Surface and Volume Properties
Accessible surface: 548.292	Positive charged surface: 346.138	Negative charged surface: 202.154	Volume: 272.875
Hydrophobic surface: 347.059	Hydrophilic surface: 201.233

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.