MMsINC Database Search


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MMsINC code: MMs02137621

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O1c2c(cc(O)cc2)C(C)(C)C1N1CCOCC1

InChI:

InChI=1/C14H19NO3/c1-14(2)11-9-10(16)3-4-12(11)18-13(14)15-5-7-17-8-6-15/h3-4,9,13,16H,5-8H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7765 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -1.73082	SlogP: 1.7205	Reactive groups: 0

Topological Properties
Globularity: 0.0958548	Sterimol/B1: 2.2497	Sterimol/B2: 2.47895	Sterimol/B3: 4.4993
Sterimol/B4: 6.56783	Sterimol/L: 13.5607

Surface and Volume Properties
Accessible surface: 456.081	Positive charged surface: 334.949	Negative charged surface: 121.132	Volume: 243.5
Hydrophobic surface: 353.301	Hydrophilic surface: 102.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.