MMsINC Database Search


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MMsINC code: MMs03332045

Type: Neutral
Formula: C₁₀H₁₁ClO₂

SMILES:

Cl\C=C\COc1ccc(OC)cc1

InChI:

InChI=1/C10H11ClO2/c1-12-9-3-5-10(6-4-9)13-8-2-7-11/h2-7H,8H2,1H3/b7-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7968 kcal/mol

Physical Properties
Molecular Weight: 198.649 g/mol	logS: -2.52349	SlogP: 2.9354	Reactive groups: 0

Topological Properties
Globularity: 0.023226	Sterimol/B1: 2.14163	Sterimol/B2: 2.46713	Sterimol/B3: 2.69509
Sterimol/B4: 5.2923	Sterimol/L: 15.3829

Surface and Volume Properties
Accessible surface: 418.987	Positive charged surface: 228.251	Negative charged surface: 190.736	Volume: 188.625
Hydrophobic surface: 380.719	Hydrophilic surface: 38.268

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.