MMsINC Database Search


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MMsINC code: MMs02338591

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

O(C1CCCC=C1C)c1ccccc1

InChI:

InChI=1/C13H16O/c1-11-7-5-6-10-13(11)14-12-8-3-2-4-9-12/h2-4,7-9,13H,5-6,10H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0239 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -2.70578	SlogP: 3.5642	Reactive groups: 0

Topological Properties
Globularity: 0.132713	Sterimol/B1: 2.42588	Sterimol/B2: 2.9358	Sterimol/B3: 4.31545
Sterimol/B4: 5.82689	Sterimol/L: 12.4655

Surface and Volume Properties
Accessible surface: 405.424	Positive charged surface: 264.103	Negative charged surface: 141.322	Volume: 205.25
Hydrophobic surface: 383.375	Hydrophilic surface: 22.049

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.