MMsINC Database Search


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MMsINC code: MMs00043559

Type: Neutral
Formula: C₁₀H₇ClO₃

SMILES:

ClCC1=CC(Oc2c1ccc(O)c2)=O

InChI:

InChI=1/C10H7ClO3/c11-5-6-3-10(13)14-9-4-7(12)1-2-8(6)9/h1-4,12H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7205 kcal/mol

Physical Properties
Molecular Weight: 210.616 g/mol	logS: -3.18392	SlogP: 1.9334	Reactive groups: 1

Topological Properties
Globularity: 0.018357	Sterimol/B1: 2.23946	Sterimol/B2: 2.50969	Sterimol/B3: 2.52556
Sterimol/B4: 6.23191	Sterimol/L: 11.9072

Surface and Volume Properties
Accessible surface: 373.127	Positive charged surface: 172.556	Negative charged surface: 200.571	Volume: 176.125
Hydrophobic surface: 184.251	Hydrophilic surface: 188.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.