MMsINC Database Search


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MMsINC code: MMs00007667

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C)c1cc(cc(OC)c1O)CC=C

InChI:

InChI=1/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6906 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.5953	SlogP: 2.13787	Reactive groups: 0

Topological Properties
Globularity: 0.0838631	Sterimol/B1: 2.86723	Sterimol/B2: 2.99826	Sterimol/B3: 3.9572
Sterimol/B4: 6.37014	Sterimol/L: 11.3235

Surface and Volume Properties
Accessible surface: 429.071	Positive charged surface: 328.869	Negative charged surface: 100.202	Volume: 199
Hydrophobic surface: 316.894	Hydrophilic surface: 112.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.