MMsINC Database Search


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MMsINC code: MMs00589721

Type: Neutral
Formula: C₁₁H₉ClO₂

SMILES:

Clc1cc(ccc1)-c1oc(cc1)CO

InChI:

InChI=1/C11H9ClO2/c12-9-3-1-2-8(6-9)11-5-4-10(7-13)14-11/h1-6,13H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5976 kcal/mol

Physical Properties
Molecular Weight: 208.644 g/mol	logS: -4.03694	SlogP: 3.3587	Reactive groups: 0

Topological Properties
Globularity: 0.017241	Sterimol/B1: 2.26249	Sterimol/B2: 2.51236	Sterimol/B3: 2.87375
Sterimol/B4: 5.65924	Sterimol/L: 13.1537

Surface and Volume Properties
Accessible surface: 412.604	Positive charged surface: 203.726	Negative charged surface: 208.877	Volume: 191
Hydrophobic surface: 340.241	Hydrophilic surface: 72.363

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.