MMsINC Database Search


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MMsINC code: MMs00018783

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(C)c1cc(ccc1O)\C=C/C

InChI:

InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9297 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.5004	SlogP: 2.4339	Reactive groups: 0

Topological Properties
Globularity: 0.0933961	Sterimol/B1: 2.26331	Sterimol/B2: 3.58674	Sterimol/B3: 4.29631
Sterimol/B4: 5.42845	Sterimol/L: 10.7679

Surface and Volume Properties
Accessible surface: 366.118	Positive charged surface: 248.114	Negative charged surface: 118.004	Volume: 170.25
Hydrophobic surface: 290.024	Hydrophilic surface: 76.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.