MMsINC Database Search


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

MMsINC code: MMs02187900

Type: Neutral
Formula: C₁₄H₁₆O₂

SMILES:

O(C)c1cc2c(cc(cc2)C(CO)C)cc1

InChI:

InChI=1/C14H16O2/c1-10(9-15)11-3-4-13-8-14(16-2)6-5-12(13)7-11/h3-8,10,15H,9H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6153 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -3.3474	SlogP: 2.9442	Reactive groups: 0

Topological Properties
Globularity: 0.0595549	Sterimol/B1: 2.371	Sterimol/B2: 3.93208	Sterimol/B3: 4.34951
Sterimol/B4: 4.87409	Sterimol/L: 15.0633

Surface and Volume Properties
Accessible surface: 446.165	Positive charged surface: 305.736	Negative charged surface: 127.925	Volume: 222.375
Hydrophobic surface: 367.451	Hydrophilic surface: 78.714

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.