MMsINC Database Search


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MMsINC code: MMs03253856

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O1N=C(CC1c1ccc(OC)cc1)C(O)(C)C

InChI:

InChI=1/C13H17NO3/c1-13(2,15)12-8-11(17-14-12)9-4-6-10(16-3)7-5-9/h4-7,11,15H,8H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7217 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.45036	SlogP: 2.379	Reactive groups: 0

Topological Properties
Globularity: 0.0598493	Sterimol/B1: 2.40689	Sterimol/B2: 2.89344	Sterimol/B3: 3.91423
Sterimol/B4: 5.42607	Sterimol/L: 15.2548

Surface and Volume Properties
Accessible surface: 469.74	Positive charged surface: 314.26	Negative charged surface: 155.48	Volume: 237
Hydrophobic surface: 348.047	Hydrophilic surface: 121.693

Pharmacophoric Properties
Hydrogen bond donors: 1	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.