MMsINC Database Search


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

MMsINC code: MMs02277299

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

OC(=O)CCCc1c2c3c(ccc2ccc1)cccc3

InChI:

InChI=1/C18H16O2/c19-17(20)10-4-8-14-6-3-7-15-12-11-13-5-1-2-9-16(13)18(14)15/h1-3,5-7,9,11-12H,4,8,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3375 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -5.56865	SlogP: 4.40027	Reactive groups: 0

Topological Properties
Globularity: 0.176024	Sterimol/B1: 2.54744	Sterimol/B2: 3.0973	Sterimol/B3: 4.49722
Sterimol/B4: 9.47837	Sterimol/L: 12.8094

Surface and Volume Properties
Accessible surface: 489.129	Positive charged surface: 270.6	Negative charged surface: 204.775	Volume: 267.375
Hydrophobic surface: 389.66	Hydrophilic surface: 99.469

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02277300
NCID-ZINC01632862