MMsINC Database Search


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MMsINC code: MMs01743721

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

O1c2c(ccc(NC(=O)C)c2)C(=CC1=O)C

InChI:

InChI=1/C12H11NO3/c1-7-5-12(15)16-11-6-9(13-8(2)14)3-4-10(7)11/h3-6H,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7842 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -3.31085	SlogP: 1.9673	Reactive groups: 0

Topological Properties
Globularity: 0.0188149	Sterimol/B1: 2.53216	Sterimol/B2: 2.53707	Sterimol/B3: 2.76881
Sterimol/B4: 6.44074	Sterimol/L: 13.2729

Surface and Volume Properties
Accessible surface: 418.178	Positive charged surface: 233.38	Negative charged surface: 184.797	Volume: 201
Hydrophobic surface: 300.283	Hydrophilic surface: 117.895

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.