MMsINC Database Search


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MMsINC code: MMs01197989

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(CC(=O)c1c(C)c([nH]c1C)C(OC)=O)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO4/c1-10-5-7-13(8-6-10)22-9-14(19)15-11(2)16(17(20)21-4)18-12(15)3/h5-8,18H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.689 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.46016	SlogP: 2.98826	Reactive groups: 0

Topological Properties
Globularity: 0.0719017	Sterimol/B1: 2.56418	Sterimol/B2: 3.07135	Sterimol/B3: 5.34738
Sterimol/B4: 6.14628	Sterimol/L: 18.5883

Surface and Volume Properties
Accessible surface: 583.609	Positive charged surface: 367.292	Negative charged surface: 216.317	Volume: 295.375
Hydrophobic surface: 477.557	Hydrophilic surface: 106.052

Pharmacophoric Properties
Hydrogen bond donors: 1	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.