MMsINC Database Search


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

MMsINC code: MMs02261451

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O=C1c2c(cccc2)C(=O)C(CC(O)=O)=C1c1c(cc(cc1C)C)C

InChI:

InChI=1/C21H18O4/c1-11-8-12(2)18(13(3)9-11)19-16(10-17(22)23)20(24)14-6-4-5-7-15(14)21(19)25/h4-9H,10H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1334 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -5.73596	SlogP: 3.91936	Reactive groups: 1

Topological Properties
Globularity: 0.184192	Sterimol/B1: 3.1617	Sterimol/B2: 4.32131	Sterimol/B3: 4.85112
Sterimol/B4: 7.02637	Sterimol/L: 15.3154

Surface and Volume Properties
Accessible surface: 553.707	Positive charged surface: 307.435	Negative charged surface: 246.272	Volume: 319.875
Hydrophobic surface: 427.736	Hydrophilic surface: 125.971

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02261452
NCID-ZINC01610610