MMsINC Database Search


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MMsINC code: MMs00741330

Type: Neutral
Formula: C₁₈H₁₅ClO₄

SMILES:

Clc1ccc(OC2=COc3c(ccc(OCCC)c3)C2=O)cc1

InChI:

InChI=1/C18H15ClO4/c1-2-9-21-14-7-8-15-16(10-14)22-11-17(18(15)20)23-13-5-3-12(19)4-6-13/h3-8,10-11H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2939 kcal/mol

Physical Properties
Molecular Weight: 330.767 g/mol	logS: -5.61418	SlogP: 4.6243	Reactive groups: 1

Topological Properties
Globularity: 0.0304486	Sterimol/B1: 3.53639	Sterimol/B2: 3.60918	Sterimol/B3: 3.82043
Sterimol/B4: 4.92653	Sterimol/L: 20.0639

Surface and Volume Properties
Accessible surface: 583.334	Positive charged surface: 305.865	Negative charged surface: 277.469	Volume: 299.75
Hydrophobic surface: 513.393	Hydrophilic surface: 69.941

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.