MMsINC Database Search


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MMsINC code: MMs02219740

Type: Neutral
Formula: C₁₀H₁₁ClO₂

SMILES:

ClC(COc1ccc(OC)cc1)=C

InChI:

InChI=1/C10H11ClO2/c1-8(11)7-13-10-5-3-9(12-2)4-6-10/h3-6H,1,7H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6601 kcal/mol

Physical Properties
Molecular Weight: 198.649 g/mol	logS: -2.8127	SlogP: 2.9354	Reactive groups: 0

Topological Properties
Globularity: 0.0381034	Sterimol/B1: 2.19801	Sterimol/B2: 2.8889	Sterimol/B3: 3.67898
Sterimol/B4: 5.16812	Sterimol/L: 14.1448

Surface and Volume Properties
Accessible surface: 416.114	Positive charged surface: 234.065	Negative charged surface: 182.049	Volume: 189.375
Hydrophobic surface: 360.309	Hydrophilic surface: 55.805

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.