MMsINC Database Search


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MMsINC code: MMs01085010

Type: Neutral
Formula: C₁₂H₁₆ClNO₃

SMILES:

ClCCOCCOc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H16ClNO3/c1-10(15)14-11-2-4-12(5-3-11)17-9-8-16-7-6-13/h2-5H,6-9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.674 kcal/mol

Physical Properties
Molecular Weight: 257.717 g/mol	logS: -2.55263	SlogP: 2.2792	Reactive groups: 1

Topological Properties
Globularity: 0.0376717	Sterimol/B1: 3.32803	Sterimol/B2: 3.3388	Sterimol/B3: 4.02908
Sterimol/B4: 4.46229	Sterimol/L: 16.9456

Surface and Volume Properties
Accessible surface: 518.059	Positive charged surface: 333.952	Negative charged surface: 184.108	Volume: 244.25
Hydrophobic surface: 390.895	Hydrophilic surface: 127.164

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.