MMsINC Database Search


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

MMsINC code: MMs02372807

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

O1C2=C(CC1C(C)=C)C(=O)c1c(cccc1O)C2=O

InChI:

InChI=1/C15H12O4/c1-7(2)11-6-9-13(17)12-8(4-3-5-10(12)16)14(18)15(9)19-11/h3-5,11,16H,1,6H2,2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9612 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -2.92735	SlogP: 2.3903	Reactive groups: 1

Topological Properties
Globularity: 0.0599882	Sterimol/B1: 1.97546	Sterimol/B2: 4.25345	Sterimol/B3: 4.49299
Sterimol/B4: 4.80319	Sterimol/L: 14.4935

Surface and Volume Properties
Accessible surface: 461.076	Positive charged surface: 263.245	Negative charged surface: 197.831	Volume: 234.75
Hydrophobic surface: 292.709	Hydrophilic surface: 168.367

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.