MMsINC Database Search


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MMsINC code: MMs01461842

Type: Neutral
Formula: C₁₇H₁₁ClO₄

SMILES:

Clc1ccccc1COC(=O)C=1Oc2c(cccc2)C(=O)C=1

InChI:

InChI=1/C17H11ClO4/c18-13-7-3-1-5-11(13)10-21-17(20)16-9-14(19)12-6-2-4-8-15(12)22-16/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5583 kcal/mol

Physical Properties
Molecular Weight: 314.724 g/mol	logS: -5.69095	SlogP: 3.8088	Reactive groups: 1

Topological Properties
Globularity: 0.00303477	Sterimol/B1: 2.37443	Sterimol/B2: 2.37567	Sterimol/B3: 2.87179
Sterimol/B4: 6.8756	Sterimol/L: 16.0989

Surface and Volume Properties
Accessible surface: 533.981	Positive charged surface: 246.738	Negative charged surface: 287.243	Volume: 277.5
Hydrophobic surface: 449.852	Hydrophilic surface: 84.129

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.