MMsINC Database Search


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MMsINC code: MMs03221334

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

Oc1c(C=O)c(\C=C/C=C/C=C/C)c(O)cc1CC=C(C)C

InChI:

InChI=1/C19H22O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h4-10,12-13,21-22H,11H2,1-3H3/b5-4+,7-6+,9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8369 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.86513	SlogP: 4.56447	Reactive groups: 1

Topological Properties
Globularity: 0.141766	Sterimol/B1: 1.9715	Sterimol/B2: 3.67617	Sterimol/B3: 4.9905
Sterimol/B4: 9.16904	Sterimol/L: 13.5634

Surface and Volume Properties
Accessible surface: 597.526	Positive charged surface: 387.961	Negative charged surface: 209.565	Volume: 312.875
Hydrophobic surface: 445.075	Hydrophilic surface: 152.451

Pharmacophoric Properties
Hydrogen bond donors: 2	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.