MMsINC Database Search


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MMsINC code: MMs03154888

Type: Neutral
Formula: C₁₉H₁₆Cl₂O₄

SMILES:

Clc1cc(cc(Cl)c1O)C1C2=C(OC3=C1C(=O)CCC3)CCCC2=O

InChI:

InChI=1/C19H16Cl2O4/c20-10-7-9(8-11(21)19(10)24)16-17-12(22)3-1-5-14(17)25-15-6-2-4-13(23)18(15)16/h7-8,16,24H,1-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3206 kcal/mol

Physical Properties
Molecular Weight: 379.239 g/mol	logS: -4.94453	SlogP: 4.827	Reactive groups: 1

Topological Properties
Globularity: 0.273961	Sterimol/B1: 2.62066	Sterimol/B2: 4.40049	Sterimol/B3: 6.50861
Sterimol/B4: 7.38682	Sterimol/L: 12.7008

Surface and Volume Properties
Accessible surface: 567.287	Positive charged surface: 302.977	Negative charged surface: 264.31	Volume: 317.75
Hydrophobic surface: 468.322	Hydrophilic surface: 98.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.