MMsINC Database Search


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MMsINC code: MMs02327641

Type: Neutral
Formula: C₉H₁₀O

SMILES:

Oc1ccc(cc1)\C=C\C

InChI:

InChI=1/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4603 kcal/mol

Physical Properties
Molecular Weight: 134.178 g/mol	logS: -2.45002	SlogP: 2.4253	Reactive groups: 0

Topological Properties
Globularity: 0.0149073	Sterimol/B1: 2.35801	Sterimol/B2: 2.39119	Sterimol/B3: 3.64274
Sterimol/B4: 3.99689	Sterimol/L: 11.6661

Surface and Volume Properties
Accessible surface: 339.694	Positive charged surface: 198.907	Negative charged surface: 140.786	Volume: 147.25
Hydrophobic surface: 273.328	Hydrophilic surface: 66.366

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.