MMsINC Database Search


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MMsINC code: MMs03495538

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O=CCC(Cc1ccccc1)C

InChI:

InChI=1/C11H14O/c1-10(7-8-12)9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8748 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.36482	SlogP: 2.45417	Reactive groups: 1

Topological Properties
Globularity: 0.115089	Sterimol/B1: 2.31326	Sterimol/B2: 2.50134	Sterimol/B3: 3.90591
Sterimol/B4: 5.06697	Sterimol/L: 12.5481

Surface and Volume Properties
Accessible surface: 376.616	Positive charged surface: 232.671	Negative charged surface: 143.945	Volume: 181.625
Hydrophobic surface: 302.104	Hydrophilic surface: 74.512

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.