MMsINC Database Search


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MMsINC code: MMs01490730

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O1c2cc(ccc2OC1)CNC(=O)c1cc(OC)c(C)c(OC)c1

InChI:

InChI=1/C18H19NO5/c1-11-15(21-2)7-13(8-16(11)22-3)18(20)19-9-12-4-5-14-17(6-12)24-10-23-14/h4-8H,9-10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9257 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.51524	SlogP: 2.93732	Reactive groups: 0

Topological Properties
Globularity: 0.0497024	Sterimol/B1: 3.43268	Sterimol/B2: 3.96444	Sterimol/B3: 4.15646
Sterimol/B4: 6.51133	Sterimol/L: 17.1834

Surface and Volume Properties
Accessible surface: 598.276	Positive charged surface: 439.411	Negative charged surface: 158.865	Volume: 310.25
Hydrophobic surface: 491.151	Hydrophilic surface: 107.125

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.