MMsINC Database Search


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MMsINC code: MMs02253124

Type: Neutral
Formula: C₁₈H₁₁ClO₃

SMILES:

Clc1ccccc1C(=O)c1ccc2c(cccc2)c1C(O)=O

InChI:

InChI=1/C18H11ClO3/c19-15-8-4-3-7-13(15)17(20)14-10-9-11-5-1-2-6-12(11)16(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)=89.7945 kcal/mol

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

Topological Properties
Globularity: 0.151415	Sterimol/B1: 3.79841	Sterimol/B2: 4.47016	Sterimol/B3: 4.66094
Sterimol/B4: 5.17935	Sterimol/L: 14.4879

Surface and Volume Properties
Accessible surface: 503.738	Positive charged surface: 226.055	Negative charged surface: 267.987	Volume: 275.125
Hydrophobic surface: 413.19	Hydrophilic surface: 90.548

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

MMs02253125
NCID-ZINC01599925