MMsINC Database Search


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MMsINC code: MMs02252664

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

O=C/C(=C/c1ccccc1)/CCCC

InChI:

InChI=1/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3256 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -3.45942	SlogP: 3.4591	Reactive groups: 1

Topological Properties
Globularity: 0.050756	Sterimol/B1: 2.43068	Sterimol/B2: 3.29128	Sterimol/B3: 3.95088
Sterimol/B4: 4.97262	Sterimol/L: 14.6957

Surface and Volume Properties
Accessible surface: 431.652	Positive charged surface: 273.073	Negative charged surface: 158.578	Volume: 209.625
Hydrophobic surface: 361.663	Hydrophilic surface: 69.989

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.