MMsINC Database Search


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MMsINC code: MMs01075605

Type: Neutral
Formula: C₁₁H₈Cl₂O₂

SMILES:

Clc1c(cccc1Cl)-c1oc(cc1)CO

InChI:

InChI=1/C11H8Cl2O2/c12-9-3-1-2-8(11(9)13)10-5-4-7(6-14)15-10/h1-5,14H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1789 kcal/mol

Physical Properties
Molecular Weight: 243.089 g/mol	logS: -4.77123	SlogP: 4.0121	Reactive groups: 0

Topological Properties
Globularity: 0.0653596	Sterimol/B1: 2.4418	Sterimol/B2: 2.75061	Sterimol/B3: 3.4798
Sterimol/B4: 6.05981	Sterimol/L: 12.8514

Surface and Volume Properties
Accessible surface: 427.934	Positive charged surface: 197.388	Negative charged surface: 230.545	Volume: 204.25
Hydrophobic surface: 352.808	Hydrophilic surface: 75.126

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.