MMsINC Database Search


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

MMsINC code: MMs02410989

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

OC(=O)C1C(C(O)=O)C(C=CC1c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18O4/c21-19(22)17-15(13-7-3-1-4-8-13)11-12-16(18(17)20(23)24)14-9-5-2-6-10-14/h1-12,15-18H,(H,21,22)(H,23,24)/t15-,16-,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5609 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -3.1577	SlogP: 3.5254	Reactive groups: 0

Topological Properties
Globularity: 0.127155	Sterimol/B1: 3.42443	Sterimol/B2: 3.51768	Sterimol/B3: 4.15483
Sterimol/B4: 5.07814	Sterimol/L: 15.9744

Surface and Volume Properties
Accessible surface: 530.323	Positive charged surface: 323.25	Negative charged surface: 207.073	Volume: 304.375
Hydrophobic surface: 394.377	Hydrophilic surface: 135.946

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02410990
NCID-ZINC04831810