MMsINC Database Search


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MMsINC code: MMs01349462

Type: Neutral
Formula: C₁₈H₁₃ClO₄

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)c1oc2c(cccc2)c1C

InChI:

InChI=1/C18H13ClO4/c1-11-14-4-2-3-5-16(14)23-17(11)18(21)22-10-15(20)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2373 kcal/mol

Physical Properties
Molecular Weight: 328.751 g/mol	logS: -6.35887	SlogP: 4.43432	Reactive groups: 0

Topological Properties
Globularity: 0.00398277	Sterimol/B1: 1.969	Sterimol/B2: 2.37856	Sterimol/B3: 2.51165
Sterimol/B4: 7.27261	Sterimol/L: 19.6892

Surface and Volume Properties
Accessible surface: 575.367	Positive charged surface: 280.184	Negative charged surface: 289.255	Volume: 295.5
Hydrophobic surface: 492.305	Hydrophilic surface: 83.062

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.