MMsINC Database Search


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MMsINC code: MMs02865094

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

OCC(C=C)c1ccccc1

InChI:

InChI=1/C10H12O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-7,9,11H,1,8H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6244 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -1.90161	SlogP: 1.9485	Reactive groups: 0

Topological Properties
Globularity: 0.246322	Sterimol/B1: 2.097	Sterimol/B2: 2.40994	Sterimol/B3: 4.14686
Sterimol/B4: 5.131	Sterimol/L: 10.4991

Surface and Volume Properties
Accessible surface: 359.784	Positive charged surface: 223.887	Negative charged surface: 135.897	Volume: 164.375
Hydrophobic surface: 268.445	Hydrophilic surface: 91.339

Pharmacophoric Properties
Hydrogen bond donors: 1	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.