MMsINC Database Search


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MMsINC code: MMs02120709

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O(CCOCCO)c1c2c([nH]cc2)ccc1

InChI:

InChI=1/C12H15NO3/c14-6-7-15-8-9-16-12-3-1-2-11-10(12)4-5-13-11/h1-5,13-14H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4687 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.66526	SlogP: 1.5556	Reactive groups: 0

Topological Properties
Globularity: 0.0738654	Sterimol/B1: 2.44957	Sterimol/B2: 3.21161	Sterimol/B3: 4.12743
Sterimol/B4: 6.97958	Sterimol/L: 13.584

Surface and Volume Properties
Accessible surface: 477.939	Positive charged surface: 336.953	Negative charged surface: 135.175	Volume: 219.5
Hydrophobic surface: 365.52	Hydrophilic surface: 112.419

Pharmacophoric Properties
Hydrogen bond donors: 2	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.