MMsINC Database Search


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MMsINC code: MMs02219634

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

Oc1ccc(cc1)CCCc1ccc(O)cc1

InChI:

InChI=1/C15H16O2/c16-14-8-4-12(5-9-14)2-1-3-13-6-10-15(17)11-7-13/h4-11,16-17H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8453 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -3.6675	SlogP: 3.27304	Reactive groups: 0

Topological Properties
Globularity: 0.0914758	Sterimol/B1: 2.42086	Sterimol/B2: 3.38897	Sterimol/B3: 3.75972
Sterimol/B4: 4.82382	Sterimol/L: 15.9732

Surface and Volume Properties
Accessible surface: 482.876	Positive charged surface: 295.731	Negative charged surface: 187.145	Volume: 236.125
Hydrophobic surface: 378.409	Hydrophilic surface: 104.467

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: no related molecules available.