MMsINC Database Search


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MMsINC code: MMs03339013

Type: Neutral
Formula: C₁₄H₁₆ClNO₅

SMILES:

ClCCCC(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C14H16ClNO5/c1-20-13(18)9-6-10(14(19)21-2)8-11(7-9)16-12(17)4-3-5-15/h6-8H,3-5H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8812 kcal/mol

Physical Properties
Molecular Weight: 313.737 g/mol	logS: -3.1994	SlogP: 2.2173	Reactive groups: 1

Topological Properties
Globularity: 0.0221834	Sterimol/B1: 1.969	Sterimol/B2: 2.85357	Sterimol/B3: 3.01162
Sterimol/B4: 9.51968	Sterimol/L: 17.5244

Surface and Volume Properties
Accessible surface: 576.267	Positive charged surface: 385.804	Negative charged surface: 190.463	Volume: 278.25
Hydrophobic surface: 380.191	Hydrophilic surface: 196.076

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.