MMsINC Database Search


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

MMsINC code: MMs02470877

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O=C1c2c(CC1Cc1ccccc1C(O)=O)cccc2

InChI:

InChI=1/C17H14O3/c18-16-13(9-11-5-1-3-7-14(11)16)10-12-6-2-4-8-15(12)17(19)20/h1-8,13H,9-10H2,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2178 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -3.42891	SlogP: 2.98244	Reactive groups: 0

Topological Properties
Globularity: 0.0649302	Sterimol/B1: 2.81253	Sterimol/B2: 3.37239	Sterimol/B3: 4.79102
Sterimol/B4: 4.80638	Sterimol/L: 14.0849

Surface and Volume Properties
Accessible surface: 474.546	Positive charged surface: 272.803	Negative charged surface: 201.743	Volume: 256.25
Hydrophobic surface: 374.604	Hydrophilic surface: 99.942

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02470878
NCID-ZINC05538050