MMsINC Database Search


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MMsINC code: MMs02838457

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

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

InChI:

InChI=1/C11H14O2/c1-3-5-9-6-7-10(12)11(8-9)13-4-2/h3,5-8,12H,4H2,1-2H3/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2305 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.82761	SlogP: 2.824	Reactive groups: 0

Topological Properties
Globularity: 0.0209874	Sterimol/B1: 2.39346	Sterimol/B2: 2.46219	Sterimol/B3: 2.56319
Sterimol/B4: 6.51117	Sterimol/L: 13.261

Surface and Volume Properties
Accessible surface: 415.418	Positive charged surface: 270.749	Negative charged surface: 144.669	Volume: 188.75
Hydrophobic surface: 322.684	Hydrophilic surface: 92.734

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.