MMsINC Database Search


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

MMsINC code: MMs02331151

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O(C)c1cc2c(c3CCC4CC(=O)CC4c3cc2)cc1

InChI:

InChI=1/C18H18O2/c1-20-14-4-7-15-12(9-14)3-6-17-16(15)5-2-11-8-13(19)10-18(11)17/h3-4,6-7,9,11,18H,2,5,8,10H2,1H3/t11-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7182 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -4.55563	SlogP: 3.85727	Reactive groups: 0

Topological Properties
Globularity: 0.0305549	Sterimol/B1: 2.64639	Sterimol/B2: 3.19285	Sterimol/B3: 4.03614
Sterimol/B4: 5.23157	Sterimol/L: 16.28

Surface and Volume Properties
Accessible surface: 483.445	Positive charged surface: 319.916	Negative charged surface: 152.709	Volume: 266.375
Hydrophobic surface: 422.08	Hydrophilic surface: 61.365

Pharmacophoric Properties
Hydrogen bond donors: 0	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.