MMsINC Database Search


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MMsINC code: MMs02348659

Type: Neutral
Formula: C₁₆H₁₀ClNO₃

SMILES:

Clc1ccccc1-c1nc2c(cccc2)c(C(O)=O)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6108 kcal/mol

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

Topological Properties
Globularity: 0.0547593	Sterimol/B1: 2.82289	Sterimol/B2: 3.63075	Sterimol/B3: 3.86427
Sterimol/B4: 6.6336	Sterimol/L: 14.1887

Surface and Volume Properties
Accessible surface: 493.275	Positive charged surface: 234.884	Negative charged surface: 250.191	Volume: 261.625
Hydrophobic surface: 361.222	Hydrophilic surface: 132.053

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

MMs02348660
NCID-ZINC01724709