MMsINC Database Search


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MMsINC code: MMs02239474

Type: Neutral
Formula: C₁₆H₁₃ClINO₃

SMILES:

Ic1ccc(cc1)CC(NC(=O)c1cc(Cl)ccc1)C(O)=O

InChI:

InChI=1/C16H13ClINO3/c17-12-3-1-2-11(9-12)15(20)19-14(16(21)22)8-10-4-6-13(18)7-5-10/h1-7,9,14H,8H2,(H,19,20)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3772 kcal/mol

Physical Properties
Molecular Weight: 429.641 g/mol	logS: -5.08203	SlogP: 3.37027	Reactive groups: 0

Topological Properties
Globularity: 0.156747	Sterimol/B1: 2.70973	Sterimol/B2: 5.7342	Sterimol/B3: 6.6022
Sterimol/B4: 6.93885	Sterimol/L: 12.9684

Surface and Volume Properties
Accessible surface: 571.207	Positive charged surface: 217.678	Negative charged surface: 353.529	Volume: 307.75
Hydrophobic surface: 456.372	Hydrophilic surface: 114.835

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02239475
NCID-ZINC01582396