MMsINC Database Search


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MMsINC code: MMs02640020

Type: Neutral
Formula: C₁₅H₁₆ClNO₄

SMILES:

Clc1cc2c([nH]c(C(OCC)=O)c2CC(OCC)=O)cc1

InChI:

InChI=1/C15H16ClNO4/c1-3-20-13(18)8-11-10-7-9(16)5-6-12(10)17-14(11)15(19)21-4-2/h5-7,17H,3-4,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.38 kcal/mol

Physical Properties
Molecular Weight: 309.749 g/mol	logS: -4.04134	SlogP: 3.10357	Reactive groups: 1

Topological Properties
Globularity: 0.0681816	Sterimol/B1: 2.28236	Sterimol/B2: 2.64382	Sterimol/B3: 3.55637
Sterimol/B4: 10.6592	Sterimol/L: 13.9907

Surface and Volume Properties
Accessible surface: 564.895	Positive charged surface: 338.809	Negative charged surface: 222.368	Volume: 282
Hydrophobic surface: 434.824	Hydrophilic surface: 130.071

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.