MMsINC Database Search


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MMsINC code: MMs00452041

Type: Neutral
Formula: C₁₂H₁₅ClN₂O₃

SMILES:

Clc1ccc(cc1)CNC(=O)NC(C(OC)=O)C

InChI:

InChI=1/C12H15ClN2O3/c1-8(11(16)18-2)15-12(17)14-7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H2,14,15,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.811 kcal/mol

Physical Properties
Molecular Weight: 270.716 g/mol	logS: -2.8419	SlogP: 1.9671	Reactive groups: 1

Topological Properties
Globularity: 0.0557046	Sterimol/B1: 2.25576	Sterimol/B2: 3.08778	Sterimol/B3: 3.88359
Sterimol/B4: 5.73154	Sterimol/L: 17.6058

Surface and Volume Properties
Accessible surface: 518.948	Positive charged surface: 315.34	Negative charged surface: 203.608	Volume: 247.5
Hydrophobic surface: 397.882	Hydrophilic surface: 121.066

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.