MMsINC Database Search


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MMsINC code: MMs02274097

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O1c2cc(ccc2OCC1CO)CC=C

InChI:

InChI=1/C12H14O3/c1-2-3-9-4-5-11-12(6-9)15-10(7-13)8-14-11/h2,4-6,10,13H,1,3,7-8H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7215 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.90355	SlogP: 1.54717	Reactive groups: 0

Topological Properties
Globularity: 0.0636948	Sterimol/B1: 2.42319	Sterimol/B2: 2.47671	Sterimol/B3: 3.61464
Sterimol/B4: 6.59053	Sterimol/L: 12.8245

Surface and Volume Properties
Accessible surface: 433.443	Positive charged surface: 301.27	Negative charged surface: 132.173	Volume: 205.875
Hydrophobic surface: 314.455	Hydrophilic surface: 118.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.