MMsINC Database Search


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MMsINC code: MMs02579702

Type: Neutral
Formula: C₁₀H₉NO₃

SMILES:

O1C(=O)c2c(NC1=O)c(cc(c2)C)C

InChI:

InChI=1/C10H9NO3/c1-5-3-6(2)8-7(4-5)9(12)14-10(13)11-8/h3-4H,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.088 kcal/mol

Physical Properties
Molecular Weight: 191.186 g/mol	logS: -3.1281	SlogP: 2.00574	Reactive groups: 0

Topological Properties
Globularity: 0.030765	Sterimol/B1: 2.51675	Sterimol/B2: 2.56187	Sterimol/B3: 4.79695
Sterimol/B4: 5.14516	Sterimol/L: 11.3246

Surface and Volume Properties
Accessible surface: 363.397	Positive charged surface: 195.907	Negative charged surface: 167.49	Volume: 173.75
Hydrophobic surface: 227.852	Hydrophilic surface: 135.545

Pharmacophoric Properties
Hydrogen bond donors: 1	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.