MMsINC Database Search


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MMsINC code: MMs00128356

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

Oc1cc(-n2cccc2)ccc1C(O)=O

InChI:

InChI=1/C11H9NO3/c13-10-7-8(12-5-1-2-6-12)3-4-9(10)11(14)15/h1-7,13H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9827 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -1.15342	SlogP: 1.8811	Reactive groups: 0

Topological Properties
Globularity: 0.00286534	Sterimol/B1: 2.16784	Sterimol/B2: 2.17343	Sterimol/B3: 3.43246
Sterimol/B4: 4.36354	Sterimol/L: 13.0168

Surface and Volume Properties
Accessible surface: 391.737	Positive charged surface: 195.888	Negative charged surface: 195.849	Volume: 185
Hydrophobic surface: 220.904	Hydrophilic surface: 170.833

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

MMs00128357
ASINEX-ZINC00409430