MMsINC Database Search


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MMsINC code: MMs02129597

Type: Neutral
Formula: C₁₆H₁₁ClO₃

SMILES:

ClC1=C(Oc2c(cccc2)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H11ClO3/c1-19-11-8-6-10(7-9-11)16-14(17)15(18)12-4-2-3-5-13(12)20-16/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6293 kcal/mol

Physical Properties
Molecular Weight: 286.714 g/mol	logS: -5.4297	SlogP: 3.9868	Reactive groups: 1

Topological Properties
Globularity: 0.031192	Sterimol/B1: 2.56871	Sterimol/B2: 3.23046	Sterimol/B3: 3.28777
Sterimol/B4: 5.98685	Sterimol/L: 16.197

Surface and Volume Properties
Accessible surface: 489.712	Positive charged surface: 268.806	Negative charged surface: 220.907	Volume: 254.625
Hydrophobic surface: 442.454	Hydrophilic surface: 47.258

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.