MMsINC Database Search


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MMsINC code: MMs03068443

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C)c1ccccc1-c1[nH]c2c(cc(OCC)cc2)c1CC(O)=O

InChI:

InChI=1/C19H19NO4/c1-3-24-12-8-9-16-14(10-12)15(11-18(21)22)19(20-16)13-6-4-5-7-17(13)23-2/h4-10,20H,3,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6693 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.5288	SlogP: 3.86927	Reactive groups: 0

Topological Properties
Globularity: 0.0680327	Sterimol/B1: 3.45917	Sterimol/B2: 4.03106	Sterimol/B3: 4.81275
Sterimol/B4: 5.27226	Sterimol/L: 17.2911

Surface and Volume Properties
Accessible surface: 567.223	Positive charged surface: 376.992	Negative charged surface: 186.682	Volume: 312.75
Hydrophobic surface: 449.086	Hydrophilic surface: 118.137

Pharmacophoric Properties
Hydrogen bond donors: 3	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.