MMsINC Database Search


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

MMsINC code: MMs02567905

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C(O)=C1c1ccccc1

InChI:

InChI=1/C17H14O3/c1-10-8-13-14(9-11(10)2)20-17(16(19)15(13)18)12-6-4-3-5-7-12/h3-9,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0194 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -5.17041	SlogP: 3.80534	Reactive groups: 1

Topological Properties
Globularity: 0.0341991	Sterimol/B1: 2.83032	Sterimol/B2: 3.07014	Sterimol/B3: 4.26542
Sterimol/B4: 5.04303	Sterimol/L: 15.0552

Surface and Volume Properties
Accessible surface: 492.329	Positive charged surface: 284.91	Negative charged surface: 207.419	Volume: 258.25
Hydrophobic surface: 412.029	Hydrophilic surface: 80.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.