MMsINC Database Search


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

MMsINC code: MMs02502740

Type: Neutral
Formula: C₂₀H₁₂O₄

SMILES:

O1c2c(cc3c(c2)cccc3)C(=O)C2=Cc3c(OC12O)cccc3

InChI:

InChI=1/C20H12O4/c21-19-15-9-12-5-1-2-6-13(12)11-18(15)24-20(22)16(19)10-14-7-3-4-8-17(14)23-20/h1-11,22H/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0923 kcal/mol

Physical Properties
Molecular Weight: 316.312 g/mol	logS: -6.1588	SlogP: 3.537	Reactive groups: 1

Topological Properties
Globularity: 0.0119397	Sterimol/B1: 2.82712	Sterimol/B2: 2.85974	Sterimol/B3: 3.99832
Sterimol/B4: 4.6059	Sterimol/L: 16.9005

Surface and Volume Properties
Accessible surface: 522.722	Positive charged surface: 263.138	Negative charged surface: 248.512	Volume: 287.25
Hydrophobic surface: 426.964	Hydrophilic surface: 95.758

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.