MMsINC Database Search


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MMsINC code: MMs02497142

Type: Neutral
Formula: C₁₆H₁₁ClO₃

SMILES:

Clc1ccc(cc1)C(=O)C1Cc2c(OC1=O)cccc2

InChI:

InChI=1/C16H11ClO3/c17-12-7-5-10(6-8-12)15(18)13-9-11-3-1-2-4-14(11)20-16(13)19/h1-8,13H,9H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.882 kcal/mol

Physical Properties
Molecular Weight: 286.714 g/mol	logS: -4.91667	SlogP: 3.30057	Reactive groups: 0

Topological Properties
Globularity: 0.111511	Sterimol/B1: 3.15749	Sterimol/B2: 3.35257	Sterimol/B3: 4.63635
Sterimol/B4: 4.82053	Sterimol/L: 15.407

Surface and Volume Properties
Accessible surface: 482.862	Positive charged surface: 215.452	Negative charged surface: 267.411	Volume: 253
Hydrophobic surface: 412.311	Hydrophilic surface: 70.551

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.