MMsINC Database Search


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

MMsINC code: MMs03080321

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

OC1C(O)Cc2c(cc3c(c4c(cc3)cccc4)c2)C1O

InChI:

InChI=1/C18H16O3/c19-16-9-12-8-14-11(7-15(12)17(20)18(16)21)6-5-10-3-1-2-4-13(10)14/h1-8,16-21H,9H2/t16-,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.805 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -4.69045	SlogP: 2.39977	Reactive groups: 0

Topological Properties
Globularity: 0.020642	Sterimol/B1: 2.8401	Sterimol/B2: 3.02478	Sterimol/B3: 3.53272
Sterimol/B4: 5.81473	Sterimol/L: 14.8511

Surface and Volume Properties
Accessible surface: 489.091	Positive charged surface: 274.398	Negative charged surface: 192.551	Volume: 268
Hydrophobic surface: 360.367	Hydrophilic surface: 128.724

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.