MMsINC Database Search


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

MMsINC code: MMs02352392

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O(C)c1cc2c(c3CCC4(C(c3cc2)=C(CC4=O)C(O)=O)C)cc1

InChI:

InChI=1/C20H18O4/c1-20-8-7-14-13-6-4-12(24-2)9-11(13)3-5-15(14)18(20)16(19(22)23)10-17(20)21/h3-6,9H,7-8,10H2,1-2H3,(H,22,23)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6798 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -4.82699	SlogP: 3.61187	Reactive groups: 0

Topological Properties
Globularity: 0.0575517	Sterimol/B1: 2.14104	Sterimol/B2: 2.74869	Sterimol/B3: 4.84885
Sterimol/B4: 7.17606	Sterimol/L: 15.6906

Surface and Volume Properties
Accessible surface: 533.281	Positive charged surface: 326.965	Negative charged surface: 195.501	Volume: 302.75
Hydrophobic surface: 382.476	Hydrophilic surface: 150.805

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

MMs02352393
NCID-ZINC01729290