MMsINC Database Search


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MMsINC code: MMs03243868

Type: Neutral
Formula: C₁₈H₁₆Cl₂O

SMILES:

Clc1cc(ccc1Cl)C1(OC(C=C1)CC)c1ccccc1

InChI:

InChI=1/C18H16Cl2O/c1-2-15-10-11-18(21-15,13-6-4-3-5-7-13)14-8-9-16(19)17(20)12-14/h3-12,15H,2H2,1H3/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9632 kcal/mol

Physical Properties
Molecular Weight: 319.231 g/mol	logS: -5.9212	SlogP: 5.9135	Reactive groups: 0

Topological Properties
Globularity: 0.277508	Sterimol/B1: 3.08734	Sterimol/B2: 4.80033	Sterimol/B3: 5.21062
Sterimol/B4: 7.47238	Sterimol/L: 13.2916

Surface and Volume Properties
Accessible surface: 536.154	Positive charged surface: 255.102	Negative charged surface: 281.051	Volume: 298.25
Hydrophobic surface: 491.757	Hydrophilic surface: 44.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.