MMsINC Database Search


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MMsINC code: MMs02237530

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O(C)C1Nc2c(cccc2O)C(=O)NC1C

InChI:

InChI=1/C11H14N2O3/c1-6-11(16-2)13-9-7(10(15)12-6)4-3-5-8(9)14/h3-6,11,13-14H,1-2H3,(H,12,15)/t6-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.307 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -1.46494	SlogP: 0.9085	Reactive groups: 0

Topological Properties
Globularity: 0.18671	Sterimol/B1: 2.52847	Sterimol/B2: 3.0594	Sterimol/B3: 5.42094
Sterimol/B4: 5.93092	Sterimol/L: 12.0393

Surface and Volume Properties
Accessible surface: 398.877	Positive charged surface: 279.686	Negative charged surface: 119.191	Volume: 203.875
Hydrophobic surface: 256.432	Hydrophilic surface: 142.445

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.