MMsINC Database Search


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MMsINC code: MMs00048850

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O(C(=O)C)c1c2c([nH]cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1177 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.0283	SlogP: 2.0932	Reactive groups: 0

Topological Properties
Globularity: 0.0403139	Sterimol/B1: 2.62386	Sterimol/B2: 3.09471	Sterimol/B3: 4.47107
Sterimol/B4: 5.12903	Sterimol/L: 10.8757

Surface and Volume Properties
Accessible surface: 371.659	Positive charged surface: 202.281	Negative charged surface: 165.915	Volume: 167.75
Hydrophobic surface: 280.592	Hydrophilic surface: 91.067

Pharmacophoric Properties
Hydrogen bond donors: 1	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.