MMsINC Database Search


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MMsINC code: MMs02295747

Type: Neutral
Formula: C₁₀H₉NO₃

SMILES:

O1C(C)C(=O)Nc2c(cccc2)C1=O

InChI:

InChI=1/C10H9NO3/c1-6-9(12)11-8-5-3-2-4-7(8)10(13)14-6/h2-6H,1H3,(H,11,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9161 kcal/mol

Physical Properties
Molecular Weight: 191.186 g/mol	logS: -2.44475	SlogP: 1.184	Reactive groups: 0

Topological Properties
Globularity: 0.305514	Sterimol/B1: 2.36507	Sterimol/B2: 3.9122	Sterimol/B3: 4.17568
Sterimol/B4: 5.22969	Sterimol/L: 10.0133

Surface and Volume Properties
Accessible surface: 353.302	Positive charged surface: 191.347	Negative charged surface: 161.955	Volume: 170.125
Hydrophobic surface: 207.879	Hydrophilic surface: 145.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.