MMsINC Database Search


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

MMsINC code: MMs03375658

Type: Ionized
Formula: C₂₃H₂₁O₂-

SMILES:

O=C([O-])c1cc2c(cc(cc2)-c2cc3c(CCCC3(C)C)cc2)cc1

InChI:

InChI=1/C23H22O2/c1-23(2)11-3-4-15-5-6-19(14-21(15)23)17-7-8-18-13-20(22(24)25)10-9-16(18)12-17/h5-10,12-14H,3-4,11H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0479 kcal/mol

Physical Properties
Molecular Weight: 329.419 g/mol	logS: -8.82567	SlogP: 4.48417	Reactive groups: 0

Topological Properties
Globularity: 0.0581942	Sterimol/B1: 2.00438	Sterimol/B2: 3.3943	Sterimol/B3: 5.09181
Sterimol/B4: 5.85422	Sterimol/L: 18.1705

Surface and Volume Properties
Accessible surface: 587.602	Positive charged surface: 328.613	Negative charged surface: 243.3	Volume: 337.125
Hydrophobic surface: 468.237	Hydrophilic surface: 119.365

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

Parent related molecule:

MMs03375657
PUBCHEM-ZINC05762301