MMsINC Database Search


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MMsINC code: MMs02227483

Type: Neutral
Formula: C₁₅H₁₇ClO₂

SMILES:

ClCC1CC=CCC1COC(=O)c1ccccc1

InChI:

InChI=1/C15H17ClO2/c16-10-13-8-4-5-9-14(13)11-18-15(17)12-6-2-1-3-7-12/h1-7,13-14H,8-11H2/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4067 kcal/mol

Physical Properties
Molecular Weight: 264.752 g/mol	logS: -3.10305	SlogP: 3.6646	Reactive groups: 1

Topological Properties
Globularity: 0.0472326	Sterimol/B1: 2.82115	Sterimol/B2: 3.71284	Sterimol/B3: 3.9484
Sterimol/B4: 5.58632	Sterimol/L: 14.7448

Surface and Volume Properties
Accessible surface: 498.779	Positive charged surface: 273.839	Negative charged surface: 224.939	Volume: 257.875
Hydrophobic surface: 365.467	Hydrophilic surface: 133.312

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.