MMsINC Database Search


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MMsINC code: MMs02698194

Type: Neutral
Formula: C₁₈H₁₃ClO₃

SMILES:

Clc1cc(C(OCc2c3c(ccc2)cccc3)=O)c(O)cc1

InChI:

InChI=1/C18H13ClO3/c19-14-8-9-17(20)16(10-14)18(21)22-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10,20H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3321 kcal/mol

Physical Properties
Molecular Weight: 312.752 g/mol	logS: -5.78473	SlogP: 4.8222	Reactive groups: 0

Topological Properties
Globularity: 0.00398785	Sterimol/B1: 2.33088	Sterimol/B2: 2.4187	Sterimol/B3: 3.50005
Sterimol/B4: 6.30052	Sterimol/L: 16.3675

Surface and Volume Properties
Accessible surface: 540.163	Positive charged surface: 246.755	Negative charged surface: 282.337	Volume: 285.5
Hydrophobic surface: 464.002	Hydrophilic surface: 76.161

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.