MMsINC Database Search


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MMsINC code: MMs02336123

Type: Neutral
Formula: C₁₇H₂₄ClNO₄

SMILES:

ClCCN(CCOC(=O)C)c1ccc(cc1)CCCC(OC)=O

InChI:

InChI=1/C17H24ClNO4/c1-14(20)23-13-12-19(11-10-18)16-8-6-15(7-9-16)4-3-5-17(21)22-2/h6-9H,3-5,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9662 kcal/mol

Physical Properties
Molecular Weight: 341.835 g/mol	logS: -3.33344	SlogP: 2.79057	Reactive groups: 1

Topological Properties
Globularity: 0.064918	Sterimol/B1: 2.39684	Sterimol/B2: 3.27604	Sterimol/B3: 4.08614
Sterimol/B4: 10.8709	Sterimol/L: 17.7749

Surface and Volume Properties
Accessible surface: 633.392	Positive charged surface: 425.36	Negative charged surface: 208.032	Volume: 334
Hydrophobic surface: 464.51	Hydrophilic surface: 168.882

Pharmacophoric Properties
Hydrogen bond donors: 0	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.