MMsINC Database Search


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MMsINC code: MMs02875649

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O(CCC)c1ccc(cc1)-c1cc(ccc1)CO

InChI:

InChI=1/C16H18O2/c1-2-10-18-16-8-6-14(7-9-16)15-5-3-4-13(11-15)12-17/h3-9,11,17H,2,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7747 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -4.16164	SlogP: 3.9011	Reactive groups: 0

Topological Properties
Globularity: 0.0134612	Sterimol/B1: 2.41148	Sterimol/B2: 2.87909	Sterimol/B3: 3.36214
Sterimol/B4: 5.80245	Sterimol/L: 16.4777

Surface and Volume Properties
Accessible surface: 513.452	Positive charged surface: 319.638	Negative charged surface: 182.709	Volume: 254.75
Hydrophobic surface: 420.198	Hydrophilic surface: 93.254

Pharmacophoric Properties
Hydrogen bond donors: 1	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.