MMsINC Database Search


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MMsINC code: MMs02375667

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

Oc1ccccc1C\C=C\C

InChI:

InChI=1/C10H12O/c1-2-3-6-9-7-4-5-8-10(9)11/h2-5,7-8,11H,6H2,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9055 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.51149	SlogP: 2.51077	Reactive groups: 0

Topological Properties
Globularity: 0.128471	Sterimol/B1: 2.43425	Sterimol/B2: 3.86667	Sterimol/B3: 4.22101
Sterimol/B4: 4.38706	Sterimol/L: 11.6999

Surface and Volume Properties
Accessible surface: 366.507	Positive charged surface: 235.617	Negative charged surface: 130.89	Volume: 164.25
Hydrophobic surface: 303.374	Hydrophilic surface: 63.133

Pharmacophoric Properties
Hydrogen bond donors: 1	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.