MMsINC Database Search


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MMsINC code: MMs02892809

Type: Ionized
Formula: C₁₆H₉ClNO₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3719 kcal/mol

Physical Properties
Molecular Weight: 298.705 g/mol	logS: -4.97079	SlogP: 2.6243	Reactive groups: 0

Topological Properties
Globularity: 0.0217426	Sterimol/B1: 2.097	Sterimol/B2: 3.58171	Sterimol/B3: 4.55582
Sterimol/B4: 6.72554	Sterimol/L: 14.2938

Surface and Volume Properties
Accessible surface: 489.779	Positive charged surface: 198.425	Negative charged surface: 281.599	Volume: 258.5
Hydrophobic surface: 343.79	Hydrophilic surface: 145.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs02892808
PUBCHEM-ZINC02521443