MMsINC Database Search


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

MMsINC code: MMs03378692

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1c2c(cccc2)C(O)=C(c2cc(cc(c2)C)C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.81 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -5.17041	SlogP: 3.64874	Reactive groups: 0

Topological Properties
Globularity: 0.0811923	Sterimol/B1: 2.13279	Sterimol/B2: 2.99923	Sterimol/B3: 3.97271
Sterimol/B4: 6.80356	Sterimol/L: 14.3786

Surface and Volume Properties
Accessible surface: 492.63	Positive charged surface: 281.214	Negative charged surface: 211.417	Volume: 257.25
Hydrophobic surface: 408.675	Hydrophilic surface: 83.955

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.