MMsINC Database Search


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MMsINC code: MMs02295819

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O(n1cc(c2c1cccc2)C=O)C

InChI:

InChI=1/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0585 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.70768	SlogP: 1.5122	Reactive groups: 1

Topological Properties
Globularity: 0.0126241	Sterimol/B1: 2.37346	Sterimol/B2: 2.37664	Sterimol/B3: 3.25337
Sterimol/B4: 6.45849	Sterimol/L: 11.1854

Surface and Volume Properties
Accessible surface: 366.212	Positive charged surface: 217.576	Negative charged surface: 143.098	Volume: 169.75
Hydrophobic surface: 275.501	Hydrophilic surface: 90.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.