MMsINC Database Search


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MMsINC code: MMs00049118

Type: Neutral
Formula: C₁₄H₁₂O

SMILES:

O=Cc1ccc(cc1)-c1ccccc1C

InChI:

InChI=1/C14H12O/c1-11-4-2-3-5-14(11)13-8-6-12(10-15)7-9-13/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7681 kcal/mol

Physical Properties
Molecular Weight: 196.249 g/mol	logS: -4.29129	SlogP: 3.47452	Reactive groups: 1

Topological Properties
Globularity: 0.0716623	Sterimol/B1: 2.06755	Sterimol/B2: 2.14988	Sterimol/B3: 3.56953
Sterimol/B4: 6.05737	Sterimol/L: 13.4291

Surface and Volume Properties
Accessible surface: 408.739	Positive charged surface: 231.803	Negative charged surface: 174.063	Volume: 206.75
Hydrophobic surface: 346.214	Hydrophilic surface: 62.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.