MMsINC Database Search


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MMsINC code: MMs02380509

Type: Neutral
Formula: C₂₀H₂₂O₃

SMILES:

Oc1c2c3C(=C(C)C(=O)C(=O)c3c(c1)C)C(CC2C)C=C(C)C

InChI:

InChI=1/C20H22O3/c1-9(2)6-13-7-10(3)15-14(21)8-11(4)16-18(15)17(13)12(5)19(22)20(16)23/h6,8,10,13,21H,7H2,1-5H3/t10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.89 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -5.85604	SlogP: 4.32912	Reactive groups: 1

Topological Properties
Globularity: 0.0735371	Sterimol/B1: 3.33061	Sterimol/B2: 3.41699	Sterimol/B3: 3.80463
Sterimol/B4: 7.69059	Sterimol/L: 14.063

Surface and Volume Properties
Accessible surface: 515.136	Positive charged surface: 327.424	Negative charged surface: 187.713	Volume: 305.375
Hydrophobic surface: 390.636	Hydrophilic surface: 124.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.