MMsINC Database Search


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MMsINC code: MMs02214976

Type: Neutral
Formula: C₉H₁₀Cl₂O

SMILES:

Clc1c(C)c(Cl)c(O)cc1CC

InChI:

InChI=1/C9H10Cl2O/c1-3-6-4-7(12)9(11)5(2)8(6)10/h4,12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9437 kcal/mol

Physical Properties
Molecular Weight: 205.084 g/mol	logS: -3.32767	SlogP: 3.56979	Reactive groups: 0

Topological Properties
Globularity: 0.0940585	Sterimol/B1: 2.08456	Sterimol/B2: 3.43869	Sterimol/B3: 4.16577
Sterimol/B4: 5.25228	Sterimol/L: 11.0639

Surface and Volume Properties
Accessible surface: 375.981	Positive charged surface: 185.309	Negative charged surface: 190.672	Volume: 178.5
Hydrophobic surface: 307.882	Hydrophilic surface: 68.099

Pharmacophoric Properties
Hydrogen bond donors: 1	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.