MMsINC Database Search


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MMsINC code: MMs02228033

Type: Neutral
Formula: C₁₀H₁₂ClNO₄

SMILES:

ClCC(=O)NCc1oc(cc1)C(OCC)=O

InChI:

InChI=1/C10H12ClNO4/c1-2-15-10(14)8-4-3-7(16-8)6-12-9(13)5-11/h3-4H,2,5-6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.031 kcal/mol

Physical Properties
Molecular Weight: 245.662 g/mol	logS: -2.90972	SlogP: 1.5777	Reactive groups: 1

Topological Properties
Globularity: 0.0540535	Sterimol/B1: 2.33271	Sterimol/B2: 3.10287	Sterimol/B3: 3.36375
Sterimol/B4: 6.70854	Sterimol/L: 15.8191

Surface and Volume Properties
Accessible surface: 481.628	Positive charged surface: 281.28	Negative charged surface: 200.347	Volume: 216.25
Hydrophobic surface: 276.399	Hydrophilic surface: 205.229

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.