MMsINC Database Search


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MMsINC code: MMs02102815

Type: Neutral
Formula: C₁₂H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)NOC(=O)C(C)(C)C

InChI:

InChI=1/C12H14ClNO3/c1-12(2,3)11(16)17-14-10(15)8-4-6-9(13)7-5-8/h4-7H,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6582 kcal/mol

Physical Properties
Molecular Weight: 255.701 g/mol	logS: -3.39806	SlogP: 2.5741	Reactive groups: 0

Topological Properties
Globularity: 0.047127	Sterimol/B1: 2.65502	Sterimol/B2: 3.62402	Sterimol/B3: 3.62429
Sterimol/B4: 5.16766	Sterimol/L: 15.7022

Surface and Volume Properties
Accessible surface: 483.192	Positive charged surface: 238.496	Negative charged surface: 244.695	Volume: 233.5
Hydrophobic surface: 351.46	Hydrophilic surface: 131.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.