MMsINC Database Search


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

MMsINC code: MMs02324361

Type: Neutral
Formula: C₂₈H₂₄O₂

SMILES:

OCC(C(c1c2c3c(ccc2ccc1)cccc3)c1c2c(ccc1)cccc2)CO

InChI:

InChI=1/C28H24O2/c29-17-22(18-30)28(25-13-5-9-19-7-1-3-11-23(19)25)26-14-6-10-21-16-15-20-8-2-4-12-24(20)27(21)26/h1-16,22,28-30H,17-18H2/t28-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=802.761 kcal/mol

Physical Properties
Molecular Weight: 392.498 g/mol	logS: -8.36726	SlogP: 5.8789	Reactive groups: 0

Topological Properties
Globularity: 0.355682	Sterimol/B1: 4.02108	Sterimol/B2: 5.12109	Sterimol/B3: 5.74277
Sterimol/B4: 5.78058	Sterimol/L: 13.6939

Surface and Volume Properties
Accessible surface: 564.099	Positive charged surface: 363.233	Negative charged surface: 192.706	Volume: 373.125
Hydrophobic surface: 514.012	Hydrophilic surface: 50.087

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs02324362
NCID-ZINC01692769