MMsINC Database Search


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MMsINC code: MMs00793375

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

O1c2cc(OC)ccc2C2=C(C3=CCC(OC(=O)C)C3(CC2)C)C1C

InChI:

InChI=1/C21H24O4/c1-12-20-16(15-6-5-14(23-4)11-18(15)24-12)9-10-21(3)17(20)7-8-19(21)25-13(2)22/h5-7,11-12,19H,8-10H2,1-4H3/t12-,19-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9026 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -3.92618	SlogP: 4.2916	Reactive groups: 0

Topological Properties
Globularity: 0.0516568	Sterimol/B1: 2.39821	Sterimol/B2: 2.53341	Sterimol/B3: 4.62687
Sterimol/B4: 6.64189	Sterimol/L: 18.6034

Surface and Volume Properties
Accessible surface: 587.339	Positive charged surface: 404.902	Negative charged surface: 182.437	Volume: 335.75
Hydrophobic surface: 482.874	Hydrophilic surface: 104.465

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

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.