MMsINC Database Search


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MMsINC code: MMs02436239

Type: Neutral
Formula: C₁₈H₁₁ClO₃

SMILES:

Clc1c2c(ccc1)c(ccc2)C(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C18H11ClO3/c19-16-10-4-7-11-12(16)8-3-9-13(11)17(20)14-5-1-2-6-15(14)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)=96.8979 kcal/mol

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

Topological Properties
Globularity: 0.151408	Sterimol/B1: 2.26599	Sterimol/B2: 2.81232	Sterimol/B3: 5.7103
Sterimol/B4: 5.72491	Sterimol/L: 14.6216

Surface and Volume Properties
Accessible surface: 501.061	Positive charged surface: 226.139	Negative charged surface: 265.989	Volume: 277.875
Hydrophobic surface: 407.882	Hydrophilic surface: 93.179

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

MMs02436240
NCID-ZINC05064720