MMsINC Database Search


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MMsINC code: MMs02129781

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O1Cc2c(COC1C(C)C)c[nH+]c(C)c2[O-]

InChI:

InChI=1/C12H17NO3/c1-7(2)12-15-5-9-4-13-8(3)11(14)10(9)6-16-12/h4,7,12,14H,5-6H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3289 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.30696	SlogP: 2.51462	Reactive groups: 0

Topological Properties
Globularity: 0.0824547	Sterimol/B1: 2.59132	Sterimol/B2: 3.65676	Sterimol/B3: 4.18536
Sterimol/B4: 5.09896	Sterimol/L: 13.2477

Surface and Volume Properties
Accessible surface: 438.328	Positive charged surface: 320.334	Negative charged surface: 117.994	Volume: 219.75
Hydrophobic surface: 291.803	Hydrophilic surface: 146.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
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.