MMsINC Database Search


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MMsINC code: MMs00417456

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

o1c2cc(n(c2cc1)CC(=O)NCCOC)C(OCC)=O

InChI:

InChI=1/C14H18N2O5/c1-3-20-14(18)11-8-12-10(4-6-21-12)16(11)9-13(17)15-5-7-19-2/h4,6,8H,3,5,7,9H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0014 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -2.31331	SlogP: 1.44	Reactive groups: 0

Topological Properties
Globularity: 0.0654575	Sterimol/B1: 2.43129	Sterimol/B2: 2.74244	Sterimol/B3: 3.75819
Sterimol/B4: 8.35311	Sterimol/L: 14.7126

Surface and Volume Properties
Accessible surface: 538.096	Positive charged surface: 381.186	Negative charged surface: 156.91	Volume: 274.875
Hydrophobic surface: 430.903	Hydrophilic surface: 107.193

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.