MMsINC Database Search


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MMsINC code: MMs00085720

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(C)c1ccc(cc1)CCc1[nH+]c(ccc1[O-])C

InChI:

InChI=1/C15H17NO2/c1-11-3-10-15(17)14(16-11)9-6-12-4-7-13(18-2)8-5-12/h3-5,7-8,10,17H,6,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4288 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -2.38194	SlogP: 2.74666	Reactive groups: 0

Topological Properties
Globularity: 0.0233163	Sterimol/B1: 2.55908	Sterimol/B2: 2.66715	Sterimol/B3: 3.02437
Sterimol/B4: 6.4557	Sterimol/L: 16.4374

Surface and Volume Properties
Accessible surface: 497.071	Positive charged surface: 316.703	Negative charged surface: 180.368	Volume: 249
Hydrophobic surface: 437.134	Hydrophilic surface: 59.937

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