MMsINC Database Search


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MMsINC code: MMs00458813

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O(C)c1cc2N(C)C(=O)C=C(O)c2cc1

InChI:

InChI=1/C11H11NO3/c1-12-9-5-7(15-2)3-4-8(9)10(13)6-11(12)14/h3-6,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3612 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -1.83366	SlogP: 1.5705	Reactive groups: 0

Topological Properties
Globularity: 0.0170488	Sterimol/B1: 1.969	Sterimol/B2: 2.37804	Sterimol/B3: 2.51322
Sterimol/B4: 7.39419	Sterimol/L: 12.2843

Surface and Volume Properties
Accessible surface: 390.505	Positive charged surface: 275.794	Negative charged surface: 114.711	Volume: 190.625
Hydrophobic surface: 294.807	Hydrophilic surface: 95.698

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.