MMsINC Database Search


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MMsINC code: MMs02311633

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

O1c2c(OC1)cc(cc2OCCCC)\C=C\C

InChI:

InChI=1/C14H18O3/c1-3-5-7-15-12-8-11(6-4-2)9-13-14(12)17-10-16-13/h4,6,8-9H,3,5,7,10H2,1-2H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8034 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -3.86165	SlogP: 3.6273	Reactive groups: 0

Topological Properties
Globularity: 0.0220645	Sterimol/B1: 2.469	Sterimol/B2: 2.6753	Sterimol/B3: 4.09699
Sterimol/B4: 7.64387	Sterimol/L: 15.1517

Surface and Volume Properties
Accessible surface: 503.704	Positive charged surface: 354.389	Negative charged surface: 149.315	Volume: 240.875
Hydrophobic surface: 404.078	Hydrophilic surface: 99.626

Pharmacophoric Properties
Hydrogen bond donors: 0	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.