MMsINC Database Search


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MMsINC code: MMs02245862

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O1c2c(C=CC1(C)C)c(OC)c1c(OC(=O)C=C1)c2C(C=C)(C)C

InChI:

InChI=1/C20H22O4/c1-7-19(2,3)15-17-12(8-9-14(21)23-17)16(22-6)13-10-11-20(4,5)24-18(13)15/h7-11H,1H2,2-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.127 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -6.343	SlogP: 4.2752	Reactive groups: 0

Topological Properties
Globularity: 0.143303	Sterimol/B1: 3.11536	Sterimol/B2: 4.071	Sterimol/B3: 5.12582
Sterimol/B4: 6.64263	Sterimol/L: 13.1536

Surface and Volume Properties
Accessible surface: 525.389	Positive charged surface: 337.41	Negative charged surface: 187.979	Volume: 323.625
Hydrophobic surface: 364.254	Hydrophilic surface: 161.135

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.