MMsINC Database Search


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MMsINC code: MMs02253126

Type: Neutral
Formula: C₁₈H₁₁ClO₃

SMILES:

Clc1cc(ccc1)C(=O)c1ccc2c(cccc2)c1C(O)=O

InChI:

InChI=1/C18H11ClO3/c19-13-6-3-5-12(10-13)17(20)15-9-8-11-4-1-2-7-14(11)16(15)18(21)22/h1-10H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8648 kcal/mol

Physical Properties
Molecular Weight: 310.736 g/mol	logS: -6.03926	SlogP: 4.4224	Reactive groups: 0

Topological Properties
Globularity: 0.140852	Sterimol/B1: 3.75946	Sterimol/B2: 4.48547	Sterimol/B3: 4.65677
Sterimol/B4: 4.95287	Sterimol/L: 15.6569

Surface and Volume Properties
Accessible surface: 511.233	Positive charged surface: 218.253	Negative charged surface: 283.284	Volume: 277.625
Hydrophobic surface: 411.305	Hydrophilic surface: 99.928

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02253127
NCID-ZINC01599926