MMsINC Database Search


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

MMsINC code: MMs02443396

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

OC(=O)C(\C=C/c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H14O2/c17-16(18)15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12,15H,(H,17,18)/b12-11-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.199 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -3.87748	SlogP: 3.5682	Reactive groups: 0

Topological Properties
Globularity: 0.200194	Sterimol/B1: 2.55846	Sterimol/B2: 3.65717	Sterimol/B3: 5.42741
Sterimol/B4: 5.43627	Sterimol/L: 12.8347

Surface and Volume Properties
Accessible surface: 463.497	Positive charged surface: 252.477	Negative charged surface: 211.02	Volume: 244
Hydrophobic surface: 381.574	Hydrophilic surface: 81.923

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02443397
NCID-ZINC05121179