MMsINC Database Search


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MMsINC code: MMs02290998

Type: Neutral
Formula: C₁₄H₁₆O

SMILES:

O=C/1CCCCC\C\1=C/c1ccccc1

InChI:

InChI=1/C14H16O/c15-14-10-6-2-5-9-13(14)11-12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.002 kcal/mol

Physical Properties
Molecular Weight: 200.281 g/mol	logS: -3.35009	SlogP: 3.6032	Reactive groups: 1

Topological Properties
Globularity: 0.0636449	Sterimol/B1: 2.98317	Sterimol/B2: 3.1762	Sterimol/B3: 3.2719
Sterimol/B4: 5.2519	Sterimol/L: 12.5842

Surface and Volume Properties
Accessible surface: 406.673	Positive charged surface: 247.406	Negative charged surface: 159.267	Volume: 212.75
Hydrophobic surface: 369.959	Hydrophilic surface: 36.714

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.