MMsINC Database Search


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MMsINC code: MMs02340581

Type: Neutral
Formula: C₁₂H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)C(O)C(OCC)NC(=O)C

InChI:

InChI=1/C12H16ClNO3/c1-3-17-12(14-8(2)15)11(16)9-4-6-10(13)7-5-9/h4-7,11-12,16H,3H2,1-2H3,(H,14,15)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8124 kcal/mol

Physical Properties
Molecular Weight: 257.717 g/mol	logS: -2.4207	SlogP: 1.9676	Reactive groups: 0

Topological Properties
Globularity: 0.137876	Sterimol/B1: 2.15343	Sterimol/B2: 3.20211	Sterimol/B3: 4.19429
Sterimol/B4: 7.24467	Sterimol/L: 14.5355

Surface and Volume Properties
Accessible surface: 480.119	Positive charged surface: 265.474	Negative charged surface: 214.645	Volume: 241
Hydrophobic surface: 381.618	Hydrophilic surface: 98.501

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.