MMsINC Database Search


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MMsINC code: MMs01788178

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1c2c(cc(O)c(c2)C)C(=CC1=O)CNc1ccccc1OC

InChI:

InChI=1/C18H17NO4/c1-11-7-17-13(9-15(11)20)12(8-18(21)23-17)10-19-14-5-3-4-6-16(14)22-2/h3-9,19-20H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5706 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.22029	SlogP: 3.12372	Reactive groups: 0

Topological Properties
Globularity: 0.167375	Sterimol/B1: 2.49766	Sterimol/B2: 4.62122	Sterimol/B3: 5.04802
Sterimol/B4: 8.11177	Sterimol/L: 14.8852

Surface and Volume Properties
Accessible surface: 557.007	Positive charged surface: 355.127	Negative charged surface: 201.88	Volume: 296.125
Hydrophobic surface: 427.822	Hydrophilic surface: 129.185

Pharmacophoric Properties
Hydrogen bond donors: 2	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.