MMsINC Database Search


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MMsINC code: MMs03040582

Type: Neutral
Formula: C₁₂H₁₀ClNO₃

SMILES:

Clc1c2[nH]c(C(OCC)=O)c(c2ccc1)C=O

InChI:

InChI=1/C12H10ClNO3/c1-2-17-12(16)11-8(6-15)7-4-3-5-9(13)10(7)14-11/h3-6,14H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1766 kcal/mol

Physical Properties
Molecular Weight: 251.669 g/mol	logS: -3.27704	SlogP: 2.8105	Reactive groups: 1

Topological Properties
Globularity: 0.0105217	Sterimol/B1: 2.3752	Sterimol/B2: 2.37611	Sterimol/B3: 4.52819
Sterimol/B4: 6.08186	Sterimol/L: 14.3027

Surface and Volume Properties
Accessible surface: 450.065	Positive charged surface: 242.43	Negative charged surface: 201.724	Volume: 222.75
Hydrophobic surface: 323.726	Hydrophilic surface: 126.339

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.