MMsINC Database Search


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MMsINC code: MMs02219778

Type: Neutral
Formula: C₁₀H₁₁ClO

SMILES:

ClC(COc1ccc(cc1)C)=C

InChI:

InChI=1/C10H11ClO/c1-8-3-5-10(6-4-8)12-7-9(2)11/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1962 kcal/mol

Physical Properties
Molecular Weight: 182.65 g/mol	logS: -3.23624	SlogP: 3.23522	Reactive groups: 0

Topological Properties
Globularity: 0.0420894	Sterimol/B1: 2.84081	Sterimol/B2: 3.22942	Sterimol/B3: 3.71151
Sterimol/B4: 4.38466	Sterimol/L: 13.1457

Surface and Volume Properties
Accessible surface: 401.954	Positive charged surface: 197.662	Negative charged surface: 204.292	Volume: 180.5
Hydrophobic surface: 354.98	Hydrophilic surface: 46.974

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.