MMsINC Database Search


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MMsINC code: MMs00807117

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C)c1c(cccc1C)C(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C17H19NO4/c1-11-6-5-7-13(16(11)22-4)17(19)18-14-10-12(20-2)8-9-15(14)21-3/h5-10H,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.351 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.66648	SlogP: 3.27312	Reactive groups: 0

Topological Properties
Globularity: 0.0253172	Sterimol/B1: 2.28155	Sterimol/B2: 3.44855	Sterimol/B3: 4.80358
Sterimol/B4: 6.82223	Sterimol/L: 14.9724

Surface and Volume Properties
Accessible surface: 555.024	Positive charged surface: 408.723	Negative charged surface: 146.301	Volume: 293
Hydrophobic surface: 507.519	Hydrophilic surface: 47.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.