MMsINC Database Search


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MMsINC code: MMs00848191

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O(C)C1=CC(=O)N(c2c1cccc2O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6955 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -1.83366	SlogP: 1.3559	Reactive groups: 0

Topological Properties
Globularity: 0.0242054	Sterimol/B1: 2.38491	Sterimol/B2: 2.49806	Sterimol/B3: 2.72265
Sterimol/B4: 7.53912	Sterimol/L: 11.3195

Surface and Volume Properties
Accessible surface: 385.779	Positive charged surface: 273.626	Negative charged surface: 112.153	Volume: 189.375
Hydrophobic surface: 307.162	Hydrophilic surface: 78.617

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.