MMsINC Database Search


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MMsINC code: MMs02313297

Type: Neutral
Formula: C₁₀H₁₅NO₃

SMILES:

Oc1cc(ccc1O)C(O)CN(C)C

InChI:

InChI=1/C10H15NO3/c1-11(2)6-10(14)7-3-4-8(12)9(13)5-7/h3-5,10,12-14H,6H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3191 kcal/mol

Physical Properties
Molecular Weight: 197.234 g/mol	logS: -0.32989	SlogP: 0.7883	Reactive groups: 0

Topological Properties
Globularity: 0.0791362	Sterimol/B1: 2.43545	Sterimol/B2: 3.15918	Sterimol/B3: 4.50415
Sterimol/B4: 4.59427	Sterimol/L: 13.0772

Surface and Volume Properties
Accessible surface: 410.541	Positive charged surface: 307.447	Negative charged surface: 103.094	Volume: 194.875
Hydrophobic surface: 273.02	Hydrophilic surface: 137.521

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02313298
NCID-ZINC01678569