MMsINC Database Search


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

MMsINC code: MMs03504912

Type: Neutral
Formula: C₁₉H₁₈O₂

SMILES:

OC1(c2c(CCC1O)cc1c3c(ccc1c2)cccc3)C

InChI:

InChI=1/C19H18O2/c1-19(21)17-11-13-7-6-12-4-2-3-5-15(12)16(13)10-14(17)8-9-18(19)20/h2-7,10-11,18,20-21H,8-9H2,1H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9039 kcal/mol

Physical Properties
Molecular Weight: 278.351 g/mol	logS: -5.42197	SlogP: 3.81907	Reactive groups: 0

Topological Properties
Globularity: 0.0494241	Sterimol/B1: 2.67026	Sterimol/B2: 2.92711	Sterimol/B3: 4.04871
Sterimol/B4: 6.24317	Sterimol/L: 14.3181

Surface and Volume Properties
Accessible surface: 482.989	Positive charged surface: 287.297	Negative charged surface: 175.694	Volume: 273.375
Hydrophobic surface: 395.073	Hydrophilic surface: 87.916

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

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.