MMsINC Database Search


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MMsINC code: MMs00529691

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O1c2cc(ccc2OC1)C(=O)NCCOc1ccccc1OC

InChI:

InChI=1/C17H17NO5/c1-20-13-4-2-3-5-14(13)21-9-8-18-17(19)12-6-7-15-16(10-12)23-11-22-15/h2-7,10H,8-9,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0743 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.38121	SlogP: 2.2327	Reactive groups: 0

Topological Properties
Globularity: 0.0641056	Sterimol/B1: 2.04315	Sterimol/B2: 2.16147	Sterimol/B3: 4.9578
Sterimol/B4: 7.85545	Sterimol/L: 17.5384

Surface and Volume Properties
Accessible surface: 575.899	Positive charged surface: 395.225	Negative charged surface: 180.675	Volume: 292.5
Hydrophobic surface: 469.687	Hydrophilic surface: 106.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.