MMsINC Database Search


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MMsINC code: MMs00019864

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

O(Cc1ccccc1)c1ccccc1C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4011 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.20927	SlogP: 3.3445	Reactive groups: 1

Topological Properties
Globularity: 0.0866483	Sterimol/B1: 3.61701	Sterimol/B2: 3.62052	Sterimol/B3: 4.39978
Sterimol/B4: 4.76485	Sterimol/L: 14.0692

Surface and Volume Properties
Accessible surface: 445.928	Positive charged surface: 251.561	Negative charged surface: 194.367	Volume: 216.75
Hydrophobic surface: 378.715	Hydrophilic surface: 67.213

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.