MMsINC Database Search


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MMsINC code: MMs03207878

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(C)c1cccc(\C=C\C)c1O

InChI:

InChI=1/C10H12O2/c1-3-5-8-6-4-7-9(12-2)10(8)11/h3-7,11H,1-2H3/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7975 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.18695	SlogP: 2.4339	Reactive groups: 0

Topological Properties
Globularity: 0.0171962	Sterimol/B1: 2.38181	Sterimol/B2: 2.40754	Sterimol/B3: 3.70748
Sterimol/B4: 4.71393	Sterimol/L: 13.0191

Surface and Volume Properties
Accessible surface: 385.196	Positive charged surface: 260.148	Negative charged surface: 125.047	Volume: 172.5
Hydrophobic surface: 319.815	Hydrophilic surface: 65.381

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.