MMsINC Database Search


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MMsINC code: MMs03352841

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

OC1c2c(ccc(O)c2)C(N(C1)C)C(OC)=O

InChI:

InChI=1/C12H15NO4/c1-13-6-10(15)9-5-7(14)3-4-8(9)11(13)12(16)17-2/h3-5,10-11,14-15H,6H2,1-2H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.424 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.22241	SlogP: 0.7761	Reactive groups: 0

Topological Properties
Globularity: 0.106061	Sterimol/B1: 2.67831	Sterimol/B2: 2.87618	Sterimol/B3: 3.5732
Sterimol/B4: 7.39733	Sterimol/L: 11.5487

Surface and Volume Properties
Accessible surface: 435.148	Positive charged surface: 328.052	Negative charged surface: 107.096	Volume: 219.125
Hydrophobic surface: 312.785	Hydrophilic surface: 122.363

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.