MMsINC Database Search


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MMsINC code: MMs01481117

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC(=O)NCCOC

InChI:

InChI=1/C17H19NO4/c1-21-10-9-18-16(19)12-22-17(20)11-14-7-4-6-13-5-2-3-8-15(13)14/h2-8H,9-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9267 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -4.02117	SlogP: 1.68807	Reactive groups: 1

Topological Properties
Globularity: 0.0563785	Sterimol/B1: 2.18051	Sterimol/B2: 4.40727	Sterimol/B3: 5.48711
Sterimol/B4: 5.55559	Sterimol/L: 18.2382

Surface and Volume Properties
Accessible surface: 583.875	Positive charged surface: 405.42	Negative charged surface: 170.981	Volume: 294.25
Hydrophobic surface: 494.056	Hydrophilic surface: 89.819

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.