MMsINC Database Search


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MMsINC code: MMs01885217

Type: Neutral
Formula: C₁₈H₁₆Cl₂O₃

SMILES:

Clc1cc(Cl)cc(C(=O)\C=C\c2cc(OC(C)C)ccc2)c1O

InChI:

InChI=1/C18H16Cl2O3/c1-11(2)23-14-5-3-4-12(8-14)6-7-17(21)15-9-13(19)10-16(20)18(15)22/h3-11,22H,1-2H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9992 kcal/mol

Physical Properties
Molecular Weight: 351.229 g/mol	logS: -5.77494	SlogP: 5.3823	Reactive groups: 1

Topological Properties
Globularity: 0.0193503	Sterimol/B1: 2.13482	Sterimol/B2: 3.19682	Sterimol/B3: 4.45258
Sterimol/B4: 6.79497	Sterimol/L: 18.0734

Surface and Volume Properties
Accessible surface: 605.444	Positive charged surface: 276.599	Negative charged surface: 328.846	Volume: 315.875
Hydrophobic surface: 491.855	Hydrophilic surface: 113.589

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.