MMsINC Database Search


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MMsINC code: MMs02438565

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O1CC1COc1ccc(cc1OC)\C=C/C

InChI:

InChI=1/C13H16O3/c1-3-4-10-5-6-12(13(7-10)14-2)16-9-11-8-15-11/h3-7,11H,8-9H2,1-2H3/b4-3-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.208 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -3.20421	SlogP: 2.5059	Reactive groups: 1

Topological Properties
Globularity: 0.0446646	Sterimol/B1: 2.12575	Sterimol/B2: 3.84663	Sterimol/B3: 4.44379
Sterimol/B4: 5.55582	Sterimol/L: 14.4952

Surface and Volume Properties
Accessible surface: 461.581	Positive charged surface: 297.33	Negative charged surface: 164.251	Volume: 225.75
Hydrophobic surface: 400.503	Hydrophilic surface: 61.078

Pharmacophoric Properties
Hydrogen bond donors: 0	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.