MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00612543

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O=C1CC(Cc2[nH]c(C(OC)=O)c(c12)C)c1ccccc1

InChI:

InChI=1/C17H17NO3/c1-10-15-13(18-16(10)17(20)21-2)8-12(9-14(15)19)11-6-4-3-5-7-11/h3-7,12,18H,8-9H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.024 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -2.75077	SlogP: 3.02239	Reactive groups: 0

Topological Properties
Globularity: 0.0579913	Sterimol/B1: 2.56741	Sterimol/B2: 3.65186	Sterimol/B3: 3.80864
Sterimol/B4: 7.07905	Sterimol/L: 16.289

Surface and Volume Properties
Accessible surface: 521.058	Positive charged surface: 340.918	Negative charged surface: 180.14	Volume: 275.875
Hydrophobic surface: 415.191	Hydrophilic surface: 105.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.