MMsINC Database Search


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MMsINC code: MMs03261550

Type: Neutral
Formula: C₁₁H₁₄ClNO₃

SMILES:

Clc1cc(ccc1)C(=O)NC(CO)(CO)C

InChI:

InChI=1/C11H14ClNO3/c1-11(6-14,7-15)13-10(16)8-3-2-4-9(12)5-8/h2-5,14-15H,6-7H2,1H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4114 kcal/mol

Physical Properties
Molecular Weight: 243.69 g/mol	logS: -2.18743	SlogP: 0.8131	Reactive groups: 0

Topological Properties
Globularity: 0.118608	Sterimol/B1: 2.32718	Sterimol/B2: 3.0258	Sterimol/B3: 5.81272
Sterimol/B4: 5.87107	Sterimol/L: 13.1471

Surface and Volume Properties
Accessible surface: 446.69	Positive charged surface: 256.646	Negative charged surface: 190.043	Volume: 220.125
Hydrophobic surface: 320.554	Hydrophilic surface: 126.136

Pharmacophoric Properties
Hydrogen bond donors: 3	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.