MMsINC Database Search


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MMsINC code: MMs02369091

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C)c1c(cccc1OC)\C=C\C

InChI:

InChI=1/C11H14O2/c1-4-6-9-7-5-8-10(12-2)11(9)13-3/h4-8H,1-3H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4267 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.59928	SlogP: 2.7369	Reactive groups: 0

Topological Properties
Globularity: 0.0345336	Sterimol/B1: 2.4912	Sterimol/B2: 2.73508	Sterimol/B3: 4.70648
Sterimol/B4: 5.22956	Sterimol/L: 13.0426

Surface and Volume Properties
Accessible surface: 408.744	Positive charged surface: 300.14	Negative charged surface: 108.605	Volume: 193
Hydrophobic surface: 381.497	Hydrophilic surface: 27.247

Pharmacophoric Properties
Hydrogen bond donors: 0	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.