MMsINC Database Search


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MMsINC code: MMs00609884

Type: Neutral
Formula: C₁₁H₈Cl₂O₂

SMILES:

Clc1cc(cc(Cl)c1)-c1oc(cc1)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1504 kcal/mol

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

Topological Properties
Globularity: 0.0171303	Sterimol/B1: 2.18754	Sterimol/B2: 2.74869	Sterimol/B3: 2.94667
Sterimol/B4: 6.62628	Sterimol/L: 13.1002

Surface and Volume Properties
Accessible surface: 435.76	Positive charged surface: 181.643	Negative charged surface: 254.117	Volume: 206.375
Hydrophobic surface: 364.733	Hydrophilic surface: 71.027

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.