MMsINC Database Search


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MMsINC code: MMs02451673

Type: Neutral
Formula: C₁₂H₁₃ClO

SMILES:

Clc1ccc(cc1)\C=C/C(=O)C(C)C

InChI:

InChI=1/C12H13ClO/c1-9(2)12(14)8-5-10-3-6-11(13)7-4-10/h3-9H,1-2H3/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9578 kcal/mol

Physical Properties
Molecular Weight: 208.688 g/mol	logS: -3.3408	SlogP: 3.5783	Reactive groups: 1

Topological Properties
Globularity: 0.140553	Sterimol/B1: 2.45894	Sterimol/B2: 3.67354	Sterimol/B3: 4.69312
Sterimol/B4: 5.35516	Sterimol/L: 12.1693

Surface and Volume Properties
Accessible surface: 425.119	Positive charged surface: 226.31	Negative charged surface: 198.808	Volume: 207.875
Hydrophobic surface: 376.294	Hydrophilic surface: 48.825

Pharmacophoric Properties
Hydrogen bond donors: 0	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.