MMsINC Database Search


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MMsINC code: MMs02239472

Type: Neutral
Formula: C₁₆H₁₃ClINO₃

SMILES:

Ic1ccc(cc1)C(=O)NC(Cc1ccc(Cl)cc1)C(O)=O

InChI:

InChI=1/C16H13ClINO3/c17-12-5-1-10(2-6-12)9-14(16(21)22)19-15(20)11-3-7-13(18)8-4-11/h1-8,14H,9H2,(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)=64.9577 kcal/mol

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

Topological Properties
Globularity: 0.143288	Sterimol/B1: 2.56034	Sterimol/B2: 4.75776	Sterimol/B3: 5.33647
Sterimol/B4: 7.58449	Sterimol/L: 14.6952

Surface and Volume Properties
Accessible surface: 573.364	Positive charged surface: 220.729	Negative charged surface: 352.635	Volume: 308.375
Hydrophobic surface: 456.535	Hydrophilic surface: 116.829

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

MMs02239473
NCID-ZINC01582395