MMsINC Database Search


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MMsINC code: MMs00528874

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(C)c1c2c(NC(=O)C=C2C)c(OC)cc1

InChI:

InChI=1/C12H13NO3/c1-7-6-10(14)13-12-9(16-3)5-4-8(15-2)11(7)12/h4-6H,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.798 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.64635	SlogP: 2.0592	Reactive groups: 0

Topological Properties
Globularity: 0.0257392	Sterimol/B1: 2.37734	Sterimol/B2: 2.38381	Sterimol/B3: 5.33045
Sterimol/B4: 5.68334	Sterimol/L: 11.9223

Surface and Volume Properties
Accessible surface: 412.375	Positive charged surface: 304.64	Negative charged surface: 107.735	Volume: 209.5
Hydrophobic surface: 337.457	Hydrophilic surface: 74.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.