MMsINC Database Search


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MMsINC code: MMs01329538

Type: Neutral
Formula: C₁₇H₁₁ClO₄

SMILES:

Clc1ccccc1C(OCC(=O)c1oc2c(c1)cccc2)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1394 kcal/mol

Physical Properties
Molecular Weight: 314.724 g/mol	logS: -6.1984	SlogP: 4.1259	Reactive groups: 0

Topological Properties
Globularity: 0.00211746	Sterimol/B1: 2.37213	Sterimol/B2: 2.37797	Sterimol/B3: 3.74623
Sterimol/B4: 5.26378	Sterimol/L: 18.3489

Surface and Volume Properties
Accessible surface: 547.9	Positive charged surface: 268.578	Negative charged surface: 273.758	Volume: 277.125
Hydrophobic surface: 475.786	Hydrophilic surface: 72.114

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.