MMsINC Database Search


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

MMsINC code: MMs00869596

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(cc(cc2)C)C(=O)C(O)=C1c1cc(OC)ccc1

InChI:

InChI=1/C17H14O4/c1-10-6-7-14-13(8-10)15(18)16(19)17(21-14)11-4-3-5-12(9-11)20-2/h3-9,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0335 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.74687	SlogP: 3.50552	Reactive groups: 1

Topological Properties
Globularity: 0.036753	Sterimol/B1: 2.66989	Sterimol/B2: 3.36825	Sterimol/B3: 4.28023
Sterimol/B4: 4.44718	Sterimol/L: 16.5513

Surface and Volume Properties
Accessible surface: 517	Positive charged surface: 328.696	Negative charged surface: 188.304	Volume: 263.625
Hydrophobic surface: 427.189	Hydrophilic surface: 89.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.