MMsINC Database Search


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MMsINC code: MMs02180926

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

O1c2c(OC1)cc1c(C=CN(C1)C(=O)C)c2

InChI:

InChI=1/C12H11NO3/c1-8(14)13-3-2-9-4-11-12(16-7-15-11)5-10(9)6-13/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0814 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -1.78245	SlogP: 2.0145	Reactive groups: 0

Topological Properties
Globularity: 0.0483065	Sterimol/B1: 2.51164	Sterimol/B2: 3.90276	Sterimol/B3: 4.05844
Sterimol/B4: 4.18528	Sterimol/L: 13.8261

Surface and Volume Properties
Accessible surface: 406.378	Positive charged surface: 258.091	Negative charged surface: 148.287	Volume: 199.5
Hydrophobic surface: 305.741	Hydrophilic surface: 100.637

Pharmacophoric Properties
Hydrogen bond donors: 0	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.