MMsINC Database Search


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MMsINC code: MMs03309679

Type: Neutral
Formula: C₁₇H₁₇ClO

SMILES:

Clc1ccc(cc1)C1(CCCC1)c1ccc(O)cc1

InChI:

InChI=1/C17H17ClO/c18-15-7-3-13(4-8-15)17(11-1-2-12-17)14-5-9-16(19)10-6-14/h3-10,19H,1-2,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.988 kcal/mol

Physical Properties
Molecular Weight: 272.775 g/mol	logS: -5.83244	SlogP: 4.9057	Reactive groups: 0

Topological Properties
Globularity: 0.202902	Sterimol/B1: 3.33409	Sterimol/B2: 3.59613	Sterimol/B3: 4.98613
Sterimol/B4: 5.27988	Sterimol/L: 13.359

Surface and Volume Properties
Accessible surface: 483.787	Positive charged surface: 263.85	Negative charged surface: 219.937	Volume: 266.875
Hydrophobic surface: 432.705	Hydrophilic surface: 51.082

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