MMsINC Database Search


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

MMsINC code: MMs02009478

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C(C(OC)=O)C)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C17H18O3/c1-12-4-6-14(7-5-12)15-8-10-16(11-9-15)20-13(2)17(18)19-3/h4-11,13H,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.733 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -5.07094	SlogP: 3.60232	Reactive groups: 0

Topological Properties
Globularity: 0.0278458	Sterimol/B1: 3.14414	Sterimol/B2: 3.34413	Sterimol/B3: 3.99937
Sterimol/B4: 4.80926	Sterimol/L: 18.3375

Surface and Volume Properties
Accessible surface: 531.902	Positive charged surface: 322.38	Negative charged surface: 198.497	Volume: 277
Hydrophobic surface: 467.545	Hydrophilic surface: 64.357

Pharmacophoric Properties
Hydrogen bond donors: 0	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.