MMsINC Database Search


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MMsINC code: MMs02825684

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

O=CCC(C=C)c1ccccc1

InChI:

InChI=1/C11H12O/c1-2-10(8-9-12)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.87 kcal/mol

Physical Properties
Molecular Weight: 160.216 g/mol	logS: -2.33207	SlogP: 2.5452	Reactive groups: 1

Topological Properties
Globularity: 0.238162	Sterimol/B1: 2.097	Sterimol/B2: 2.72553	Sterimol/B3: 4.16043
Sterimol/B4: 5.55777	Sterimol/L: 11.0773

Surface and Volume Properties
Accessible surface: 374.411	Positive charged surface: 215.045	Negative charged surface: 159.366	Volume: 175.875
Hydrophobic surface: 274.818	Hydrophilic surface: 99.593

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.