MMsINC Database Search


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MMsINC code: MMs02323880

Type: Neutral
Formula: C₁₁H₁₄ClNO₃

SMILES:

ClCCN(C)c1cc(O)c(cc1)C(OC)=O

InChI:

InChI=1/C11H14ClNO3/c1-13(6-5-12)8-3-4-9(10(14)7-8)11(15)16-2/h3-4,7,14H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2814 kcal/mol

Physical Properties
Molecular Weight: 243.69 g/mol	logS: -2.09735	SlogP: 1.8538	Reactive groups: 1

Topological Properties
Globularity: 0.0405643	Sterimol/B1: 2.48218	Sterimol/B2: 2.78824	Sterimol/B3: 3.13721
Sterimol/B4: 6.68976	Sterimol/L: 13.7457

Surface and Volume Properties
Accessible surface: 458.705	Positive charged surface: 310.716	Negative charged surface: 147.989	Volume: 222.125
Hydrophobic surface: 303.32	Hydrophilic surface: 155.385

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.