MMsINC Database Search


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MMsINC code: MMs02369384

Type: Neutral
Formula: C₁₉H₂₀O₃

SMILES:

O(C)c1cc2c(cc1O)CCCC=C2c1ccc(OC)cc1

InChI:

InChI=1/C19H20O3/c1-21-15-9-7-13(8-10-15)16-6-4-3-5-14-11-18(20)19(22-2)12-17(14)16/h6-12,20H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8918 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -4.58847	SlogP: 3.99466	Reactive groups: 0

Topological Properties
Globularity: 0.174896	Sterimol/B1: 2.35966	Sterimol/B2: 5.21149	Sterimol/B3: 5.51792
Sterimol/B4: 6.35801	Sterimol/L: 14.5486

Surface and Volume Properties
Accessible surface: 547.307	Positive charged surface: 407.279	Negative charged surface: 140.028	Volume: 298.125
Hydrophobic surface: 472.776	Hydrophilic surface: 74.531

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.