MMsINC Database Search


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MMsINC code: MMs01743370

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O1c2cc(ccc2OC1)C1CC(=O)NC1

InChI:

InChI=1/C11H11NO3/c13-11-4-8(5-12-11)7-1-2-9-10(3-7)15-6-14-9/h1-3,8H,4-6H2,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7971 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -1.4529	SlogP: 1.0188	Reactive groups: 0

Topological Properties
Globularity: 0.100611	Sterimol/B1: 3.02411	Sterimol/B2: 3.4885	Sterimol/B3: 3.50358
Sterimol/B4: 4.79545	Sterimol/L: 13.3462

Surface and Volume Properties
Accessible surface: 391.818	Positive charged surface: 268.229	Negative charged surface: 123.589	Volume: 188.625
Hydrophobic surface: 251.523	Hydrophilic surface: 140.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.