MMsINC Database Search


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MMsINC code: MMs00198287

Type: Neutral
Formula: C₁₇H₁₈ClNO₄

SMILES:

ClC=1c2c(OC(=O)C=1\C=C\C(OC)=O)cc(N(CC)CC)cc2

InChI:

InChI=1/C17H18ClNO4/c1-4-19(5-2)11-6-7-12-14(10-11)23-17(21)13(16(12)18)8-9-15(20)22-3/h6-10H,4-5H2,1-3H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1173 kcal/mol

Physical Properties
Molecular Weight: 335.787 g/mol	logS: -5.10724	SlogP: 3.1309	Reactive groups: 0

Topological Properties
Globularity: 0.021097	Sterimol/B1: 2.22192	Sterimol/B2: 3.58246	Sterimol/B3: 3.87551
Sterimol/B4: 6.48378	Sterimol/L: 18.2469

Surface and Volume Properties
Accessible surface: 569.669	Positive charged surface: 342.586	Negative charged surface: 227.084	Volume: 309.75
Hydrophobic surface: 415.277	Hydrophilic surface: 154.392

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.