MMsINC Database Search


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MMsINC code: MMs00973616

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

OCC(=O)c1cc2[nH]ccc2cc1

InChI:

InChI=1/C10H9NO2/c12-6-10(13)8-2-1-7-3-4-11-9(7)5-8/h1-5,11-12H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2471 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.77715	SlogP: 1.3429	Reactive groups: 0

Topological Properties
Globularity: 0.00870232	Sterimol/B1: 2.37297	Sterimol/B2: 2.37613	Sterimol/B3: 2.55285
Sterimol/B4: 5.34559	Sterimol/L: 12.9997

Surface and Volume Properties
Accessible surface: 364.165	Positive charged surface: 206.569	Negative charged surface: 151.485	Volume: 168.25
Hydrophobic surface: 221.636	Hydrophilic surface: 142.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.