MMsINC Database Search


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MMsINC code: MMs02328739

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O1C(C2OC2c2ccccc2)C1c1ccccc1

InChI:

InChI=1/C16H14O2/c1-3-7-11(8-4-1)13-15(17-13)16-14(18-16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14-,15+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4415 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -3.7093	SlogP: 3.4576	Reactive groups: 1

Topological Properties
Globularity: 0.0533656	Sterimol/B1: 3.08512	Sterimol/B2: 3.11421	Sterimol/B3: 3.46805
Sterimol/B4: 4.96427	Sterimol/L: 15.7524

Surface and Volume Properties
Accessible surface: 493.078	Positive charged surface: 279.422	Negative charged surface: 213.656	Volume: 244.75
Hydrophobic surface: 458.406	Hydrophilic surface: 34.672

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.