MMsINC Database Search


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MMsINC code: MMs03252548

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

O=C(CC=C)c1ccc(cc1)C

InChI:

InChI=1/C11H12O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h3,5-8H,1,4H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8944 kcal/mol

Physical Properties
Molecular Weight: 160.216 g/mol	logS: -2.85531	SlogP: 2.75382	Reactive groups: 0

Topological Properties
Globularity: 0.0293663	Sterimol/B1: 2.6143	Sterimol/B2: 2.81062	Sterimol/B3: 3.25838
Sterimol/B4: 4.36465	Sterimol/L: 13.3872

Surface and Volume Properties
Accessible surface: 384.641	Positive charged surface: 218.264	Negative charged surface: 166.378	Volume: 175.75
Hydrophobic surface: 301.082	Hydrophilic surface: 83.559

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.