MMsINC Database Search


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MMsINC code: MMs01063390

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O(C)C=1c2c(NC(=O)C=1CC)c(OC)c(O)cc2

InChI:

InChI=1/C13H15NO4/c1-4-7-11(17-2)8-5-6-9(15)12(18-3)10(8)14-13(7)16/h5-6,15H,4H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.677 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.5222	SlogP: 2.1204	Reactive groups: 0

Topological Properties
Globularity: 0.0859434	Sterimol/B1: 2.15242	Sterimol/B2: 3.46069	Sterimol/B3: 4.3649
Sterimol/B4: 6.12419	Sterimol/L: 12.5401

Surface and Volume Properties
Accessible surface: 455.034	Positive charged surface: 330.92	Negative charged surface: 124.114	Volume: 232.25
Hydrophobic surface: 322.779	Hydrophilic surface: 132.255

Pharmacophoric Properties
Hydrogen bond donors: 2	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.