MMsINC Database Search


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MMsINC code: MMs02280979

Type: Neutral
Formula: C₁₀H₁₀O

SMILES:

O=C(C(C)=C)c1ccccc1

InChI:

InChI=1/C10H10O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-7H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8304 kcal/mol

Physical Properties
Molecular Weight: 146.189 g/mol	logS: -2.20297	SlogP: 2.4454	Reactive groups: 1

Topological Properties
Globularity: 0.0481137	Sterimol/B1: 2.17212	Sterimol/B2: 2.5852	Sterimol/B3: 3.11606
Sterimol/B4: 5.18349	Sterimol/L: 11.1644

Surface and Volume Properties
Accessible surface: 336.063	Positive charged surface: 175.285	Negative charged surface: 160.778	Volume: 158.125
Hydrophobic surface: 266.539	Hydrophilic surface: 69.524

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.