MMsINC Database Search


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MMsINC code: MMs03217508

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(CC(O)CO)c1c2NCCCc2ccc1

InChI:

InChI=1/C12H17NO3/c14-7-10(15)8-16-11-5-1-3-9-4-2-6-13-12(9)11/h1,3,5,10,13-15H,2,4,6-8H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.285 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.21228	SlogP: 0.77667	Reactive groups: 0

Topological Properties
Globularity: 0.0449014	Sterimol/B1: 2.55729	Sterimol/B2: 3.03609	Sterimol/B3: 3.13921
Sterimol/B4: 7.21047	Sterimol/L: 14.2882

Surface and Volume Properties
Accessible surface: 459.694	Positive charged surface: 344.248	Negative charged surface: 115.446	Volume: 220.75
Hydrophobic surface: 323.454	Hydrophilic surface: 136.24

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.