MMsINC Database Search


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MMsINC code: MMs00268525

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₄

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCC(OCC)=O

InChI:

InChI=1/C15H15ClN2O4/c1-3-21-12(19)8-17-15(20)13-9(2)22-18-14(13)10-6-4-5-7-11(10)16/h4-7H,3,8H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6146 kcal/mol

Physical Properties
Molecular Weight: 322.748 g/mol	logS: -4.3556	SlogP: 2.59632	Reactive groups: 1

Topological Properties
Globularity: 0.105542	Sterimol/B1: 3.88447	Sterimol/B2: 4.70508	Sterimol/B3: 5.30005
Sterimol/B4: 7.23214	Sterimol/L: 14.3033

Surface and Volume Properties
Accessible surface: 573.493	Positive charged surface: 309.513	Negative charged surface: 263.98	Volume: 285.5
Hydrophobic surface: 449.923	Hydrophilic surface: 123.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.