MMsINC Database Search


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MMsINC code: MMs00002865

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

OC(=O)C(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2786 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.05821	SlogP: 2.9031	Reactive groups: 0

Topological Properties
Globularity: 0.30211	Sterimol/B1: 2.38394	Sterimol/B2: 3.51256	Sterimol/B3: 4.20419
Sterimol/B4: 6.35949	Sterimol/L: 11.7008

Surface and Volume Properties
Accessible surface: 422.643	Positive charged surface: 230.097	Negative charged surface: 192.546	Volume: 210.5
Hydrophobic surface: 340.119	Hydrophilic surface: 82.524

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

MMs00002866
ACROSORGANICS-ZINC00034687