MMsINC Database Search


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MMsINC code: MMs01663932

Type: Neutral
Formula: C₁₆H₁₀ClO₃-

SMILES:

Clc1ccccc1C(=O)\C=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H11ClO3/c17-14-4-2-1-3-13(14)15(18)10-7-11-5-8-12(9-6-11)16(19)20/h1-10H,(H,19,20)/p-1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6328 kcal/mol

Physical Properties
Molecular Weight: 285.706 g/mol	logS: -4.92765	SlogP: 2.5996	Reactive groups: 1

Topological Properties
Globularity: 0.0670299	Sterimol/B1: 2.6314	Sterimol/B2: 3.66328	Sterimol/B3: 4.61094
Sterimol/B4: 5.62128	Sterimol/L: 16.4417

Surface and Volume Properties
Accessible surface: 507.008	Positive charged surface: 204.586	Negative charged surface: 302.422	Volume: 259
Hydrophobic surface: 386.318	Hydrophilic surface: 120.69

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

MMs01663933
ENAMINE-ZINC06495660