MMsINC Database Search


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MMsINC code: MMs00853570

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

O(C(=O)C)c1cc2cc(OC)ccc2nc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9109 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.37732	SlogP: 2.1687	Reactive groups: 0

Topological Properties
Globularity: 0.022163	Sterimol/B1: 2.87557	Sterimol/B2: 2.89026	Sterimol/B3: 2.92088
Sterimol/B4: 4.946	Sterimol/L: 14.786

Surface and Volume Properties
Accessible surface: 428.423	Positive charged surface: 278.241	Negative charged surface: 144.647	Volume: 202.625
Hydrophobic surface: 353.611	Hydrophilic surface: 74.812

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.