MMsINC Database Search


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MMsINC code: MMs02892808

Type: Neutral
Formula: C₁₆H₁₀ClNO₃

SMILES:

Clc1c2nc(cc(c2ccc1)C(O)=O)-c1cc(O)ccc1

InChI:

InChI=1/C16H10ClNO3/c17-13-6-2-5-11-12(16(20)21)8-14(18-15(11)13)9-3-1-4-10(19)7-9/h1-8,19H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7658 kcal/mol

Physical Properties
Molecular Weight: 299.713 g/mol	logS: -4.71034	SlogP: 3.959	Reactive groups: 0

Topological Properties
Globularity: 0.00329602	Sterimol/B1: 2.097	Sterimol/B2: 2.34714	Sterimol/B3: 4.56178
Sterimol/B4: 7.2193	Sterimol/L: 14.1162

Surface and Volume Properties
Accessible surface: 490.912	Positive charged surface: 229.561	Negative charged surface: 250.822	Volume: 258.875
Hydrophobic surface: 333.802	Hydrophilic surface: 157.11

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02892809
PUBCHEM-ZINC02521443