MMsINC Database Search


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MMsINC code: MMs02291249

Type: Neutral
Formula: C₁₄H₁₆O

SMILES:

O=C1/C(/CCCC1C)=C/c1ccccc1

InChI:

InChI=1/C14H16O/c1-11-6-5-9-13(14(11)15)10-12-7-3-2-4-8-12/h2-4,7-8,10-11H,5-6,9H2,1H3/b13-10-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3766 kcal/mol

Physical Properties
Molecular Weight: 200.281 g/mol	logS: -3.03664	SlogP: 3.4591	Reactive groups: 1

Topological Properties
Globularity: 0.135056	Sterimol/B1: 2.15326	Sterimol/B2: 2.52659	Sterimol/B3: 4.42448
Sterimol/B4: 6.52943	Sterimol/L: 12.0979

Surface and Volume Properties
Accessible surface: 421.185	Positive charged surface: 285.208	Negative charged surface: 135.976	Volume: 214.875
Hydrophobic surface: 393.252	Hydrophilic surface: 27.933

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.