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MMsINC code: MMs03456345

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

OC(=O)c1cc(ccc1)Cc1ccccc1

InChI:

InChI=1/C14H12O2/c15-14(16)13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5041 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.47066	SlogP: 2.97557	Reactive groups: 0

Topological Properties
Globularity: 0.124029	Sterimol/B1: 2.14987	Sterimol/B2: 3.46511	Sterimol/B3: 4.89483
Sterimol/B4: 5.28505	Sterimol/L: 12.6755

Surface and Volume Properties
Accessible surface: 429.117	Positive charged surface: 238.862	Negative charged surface: 190.255	Volume: 213.375
Hydrophobic surface: 333.065	Hydrophilic surface: 96.052

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

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Ions/Tautomers related molecules

MMs03456346
PUBCHEM-ZINC05947249