MMsINC Database Search


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MMsINC code: MMs01551089

Type: Neutral
Formula: C₁₇H₁₅ClO

SMILES:

Clc1ccc(cc1)\C=C/1\CCc2c(cccc2)C\1O

InChI:

InChI=1/C17H15ClO/c18-15-9-5-12(6-10-15)11-14-8-7-13-3-1-2-4-16(13)17(14)19/h1-6,9-11,17,19H,7-8H2/b14-11+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1753 kcal/mol

Physical Properties
Molecular Weight: 270.759 g/mol	logS: -4.55274	SlogP: 4.49867	Reactive groups: 0

Topological Properties
Globularity: 0.044605	Sterimol/B1: 2.28226	Sterimol/B2: 3.01743	Sterimol/B3: 4.06177
Sterimol/B4: 5.56554	Sterimol/L: 15.4169

Surface and Volume Properties
Accessible surface: 482.416	Positive charged surface: 242.923	Negative charged surface: 239.493	Volume: 261.875
Hydrophobic surface: 444.538	Hydrophilic surface: 37.878

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.