MMsINC Database Search


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MMsINC code: MMs00101989

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(CC(=O)Nc1cc(OC)ccc1)c1ccc(cc1OC)C=O

InChI:

InChI=1/C17H17NO5/c1-21-14-5-3-4-13(9-14)18-17(20)11-23-15-7-6-12(10-19)8-16(15)22-2/h3-10H,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.609 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.53856	SlogP: 2.5338	Reactive groups: 1

Topological Properties
Globularity: 0.0152194	Sterimol/B1: 2.17457	Sterimol/B2: 3.66474	Sterimol/B3: 4.11902
Sterimol/B4: 5.82814	Sterimol/L: 19.3058

Surface and Volume Properties
Accessible surface: 585.35	Positive charged surface: 411.421	Negative charged surface: 173.929	Volume: 296.25
Hydrophobic surface: 451.827	Hydrophilic surface: 133.523

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.