MMsINC Database Search


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MMsINC code: MMs02792196

Type: Neutral
Formula: C₁₆H₁₆O

SMILES:

O=Cc1ccc(cc1)-c1cc(ccc1)CCC

InChI:

InChI=1/C16H16O/c1-2-4-13-5-3-6-16(11-13)15-9-7-14(12-17)8-10-15/h3,5-12H,2,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0001 kcal/mol

Physical Properties
Molecular Weight: 224.303 g/mol	logS: -5.32173	SlogP: 4.11857	Reactive groups: 1

Topological Properties
Globularity: 0.0257442	Sterimol/B1: 2.43465	Sterimol/B2: 2.62776	Sterimol/B3: 3.16618
Sterimol/B4: 7.01408	Sterimol/L: 15.1722

Surface and Volume Properties
Accessible surface: 472.301	Positive charged surface: 272.246	Negative charged surface: 189.699	Volume: 240.5
Hydrophobic surface: 385.895	Hydrophilic surface: 86.406

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.