MMsINC Database Search


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MMsINC code: MMs03040642

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C)c1cc(CC(N)C(O)=O)c(OC)cc1-c1ccccc1

InChI:

InChI=1/C17H19NO4/c1-21-15-10-13(11-6-4-3-5-7-11)16(22-2)9-12(15)8-14(18)17(19)20/h3-7,9-10,14H,8,18H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5713 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.63425	SlogP: 2.32517	Reactive groups: 0

Topological Properties
Globularity: 0.0626203	Sterimol/B1: 2.28753	Sterimol/B2: 3.15574	Sterimol/B3: 3.194
Sterimol/B4: 9.28482	Sterimol/L: 15.9029

Surface and Volume Properties
Accessible surface: 550.62	Positive charged surface: 376.82	Negative charged surface: 169.153	Volume: 290.25
Hydrophobic surface: 416.513	Hydrophilic surface: 134.107

Pharmacophoric Properties
Hydrogen bond donors: 3	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.