MMsINC Database Search


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MMsINC code: MMs01844071

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O1c2c(cccc2)C(=O)NC1c1cc(OC)c(OC)cc1OC

InChI:

InChI=1/C17H17NO5/c1-20-13-9-15(22-3)14(21-2)8-11(13)17-18-16(19)10-6-4-5-7-12(10)23-17/h4-9,17H,1-3H3,(H,18,19)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4977 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.53	SlogP: 2.6289	Reactive groups: 0

Topological Properties
Globularity: 0.267108	Sterimol/B1: 2.53565	Sterimol/B2: 4.34773	Sterimol/B3: 4.989
Sterimol/B4: 8.84367	Sterimol/L: 12.5756

Surface and Volume Properties
Accessible surface: 529.227	Positive charged surface: 397.317	Negative charged surface: 131.91	Volume: 289.375
Hydrophobic surface: 435.091	Hydrophilic surface: 94.136

Pharmacophoric Properties
Hydrogen bond donors: 1	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.