MMsINC Database Search


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MMsINC code: MMs02378599

Type: Neutral
Formula: C₁₃H₁₄O

SMILES:

O=C1C=C(CCC1c1ccccc1)C

InChI:

InChI=1/C13H14O/c1-10-7-8-12(13(14)9-10)11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4232 kcal/mol

Physical Properties
Molecular Weight: 186.254 g/mol	logS: -3.00802	SlogP: 3.0794	Reactive groups: 1

Topological Properties
Globularity: 0.112916	Sterimol/B1: 3.31449	Sterimol/B2: 3.3663	Sterimol/B3: 3.42451
Sterimol/B4: 3.70036	Sterimol/L: 12.9732

Surface and Volume Properties
Accessible surface: 402.823	Positive charged surface: 240.939	Negative charged surface: 161.884	Volume: 200.25
Hydrophobic surface: 366.879	Hydrophilic surface: 35.944

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.