MMsINC Database Search


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MMsINC code: MMs03380589

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O=C(CCCc1ccccc1)CC

InChI:

InChI=1/C12H16O/c1-2-12(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7462 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -2.35753	SlogP: 2.98837	Reactive groups: 1

Topological Properties
Globularity: 0.0793786	Sterimol/B1: 2.13166	Sterimol/B2: 3.61595	Sterimol/B3: 3.62716
Sterimol/B4: 4.27133	Sterimol/L: 14.6869

Surface and Volume Properties
Accessible surface: 424.41	Positive charged surface: 280.255	Negative charged surface: 144.154	Volume: 198
Hydrophobic surface: 375.277	Hydrophilic surface: 49.133

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.