MMsINC Database Search


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MMsINC code: MMs01742812

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

O(C(=O)C)c1cc2NC(=O)C=C(c2cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2607 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.89911	SlogP: 1.9673	Reactive groups: 0

Topological Properties
Globularity: 0.0274318	Sterimol/B1: 2.53226	Sterimol/B2: 2.78138	Sterimol/B3: 2.95615
Sterimol/B4: 6.47988	Sterimol/L: 13.13

Surface and Volume Properties
Accessible surface: 425.776	Positive charged surface: 240.943	Negative charged surface: 184.833	Volume: 202.75
Hydrophobic surface: 305.464	Hydrophilic surface: 120.312

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.