MMsINC Database Search


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MMsINC code: MMs00340039

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C(=O)NC(CC)CO

InChI:

InChI=1/C14H18N2O5/c1-2-10(7-17)16-14(19)13(18)15-6-9-3-4-11-12(5-9)21-8-20-11/h3-5,10,17H,2,6-8H2,1H3,(H,15,18)(H,16,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8905 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -1.98512	SlogP: 0.185	Reactive groups: 0

Topological Properties
Globularity: 0.0456577	Sterimol/B1: 2.2721	Sterimol/B2: 2.7094	Sterimol/B3: 4.06812
Sterimol/B4: 6.32663	Sterimol/L: 16.8855

Surface and Volume Properties
Accessible surface: 554.453	Positive charged surface: 386.894	Negative charged surface: 167.559	Volume: 272.25
Hydrophobic surface: 337.513	Hydrophilic surface: 216.94

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.