MMsINC Database Search


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

MMsINC code: MMs03452397

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O1c2c(cccc2)C(O)=C(C2CCCc3c2cccc3)C1=O

InChI:

InChI=1/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.767 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.68636	SlogP: 3.99477	Reactive groups: 0

Topological Properties
Globularity: 0.129299	Sterimol/B1: 2.50896	Sterimol/B2: 3.57228	Sterimol/B3: 4.34395
Sterimol/B4: 7.26979	Sterimol/L: 14.1469

Surface and Volume Properties
Accessible surface: 495.912	Positive charged surface: 293.981	Negative charged surface: 201.931	Volume: 278.375
Hydrophobic surface: 427.454	Hydrophilic surface: 68.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.