MMsINC Database Search


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

MMsINC code: MMs02220338

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

OC(=O)c1c2C3c4c(C(CC3)c2ccc1)cccc4C(O)=O

InChI:

InChI=1/C18H14O4/c19-17(20)13-5-1-3-10-9-7-8-12(15(10)13)16-11(9)4-2-6-14(16)18(21)22/h1-6,9,12H,7-8H2,(H,19,20)(H,21,22)/t9-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.955 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -4.83934	SlogP: 3.454	Reactive groups: 0

Topological Properties
Globularity: 0.292583	Sterimol/B1: 2.097	Sterimol/B2: 3.55171	Sterimol/B3: 5.60596
Sterimol/B4: 6.41484	Sterimol/L: 11.2013

Surface and Volume Properties
Accessible surface: 475.577	Positive charged surface: 295.277	Negative charged surface: 180.301	Volume: 267.875
Hydrophobic surface: 321.646	Hydrophilic surface: 153.931

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02220339
NCID-ZINC01557066