MMsINC Database Search


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MMsINC code: MMs02195272

Type: Neutral
Formula: C₁₀H₇ClO₃

SMILES:

ClC=1C(Oc2c(cccc2)C=1OC)=O

InChI:

InChI=1/C10H7ClO3/c1-13-9-6-4-2-3-5-7(6)14-10(12)8(9)11/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.095 kcal/mol

Physical Properties
Molecular Weight: 210.616 g/mol	logS: -3.68824	SlogP: 2.2683	Reactive groups: 0

Topological Properties
Globularity: 0.0396388	Sterimol/B1: 2.30315	Sterimol/B2: 2.34109	Sterimol/B3: 2.85624
Sterimol/B4: 7.20971	Sterimol/L: 10.9313

Surface and Volume Properties
Accessible surface: 376.987	Positive charged surface: 195.497	Negative charged surface: 181.49	Volume: 176.875
Hydrophobic surface: 307.529	Hydrophilic surface: 69.458

Pharmacophoric Properties
Hydrogen bond donors: 0	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.