MMsINC Database Search


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MMsINC code: MMs03243866

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)=71.8151 kcal/mol

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

Topological Properties
Globularity: 0.296839	Sterimol/B1: 3.19118	Sterimol/B2: 5.21326	Sterimol/B3: 5.37692
Sterimol/B4: 7.43882	Sterimol/L: 12.0834

Surface and Volume Properties
Accessible surface: 532.425	Positive charged surface: 254.205	Negative charged surface: 278.22	Volume: 297.25
Hydrophobic surface: 488.046	Hydrophilic surface: 44.379

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.