MMsINC Database Search


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MMsINC code: MMs03319330

Type: Neutral
Formula: C₁₇H₁₈Cl₂O

SMILES:

Clc1cc(ccc1Cl)Cc1cc(ccc1O)C(CC)C

InChI:

InChI=1/C17H18Cl2O/c1-3-11(2)13-5-7-17(20)14(10-13)8-12-4-6-15(18)16(19)9-12/h4-7,9-11,20H,3,8H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8829 kcal/mol

Physical Properties
Molecular Weight: 309.236 g/mol	logS: -6.31402	SlogP: 5.80327	Reactive groups: 0

Topological Properties
Globularity: 0.110648	Sterimol/B1: 3.10458	Sterimol/B2: 4.09264	Sterimol/B3: 4.44808
Sterimol/B4: 6.78374	Sterimol/L: 14.524

Surface and Volume Properties
Accessible surface: 545.879	Positive charged surface: 287.341	Negative charged surface: 258.538	Volume: 293.75
Hydrophobic surface: 469.722	Hydrophilic surface: 76.157

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

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.