MMsINC Database Search


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MMsINC code: MMs03759187

Type: Neutral
Formula: C₁₉H₂₂O₄

SMILES:

O1C2C=3C(C4C(C5CCC(=O)C5(CC4)C)C2)(CCC(=O)C=3)C1=O

InChI:

InChI=1/C19H22O4/c1-18-6-5-13-11(12(18)2-3-16(18)21)9-15-14-8-10(20)4-7-19(13,14)17(22)23-15/h8,11-13,15H,2-7,9H2,1H3/t11-,12+,13-,15+,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7862 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -2.82544	SlogP: 2.6028	Reactive groups: 1

Topological Properties
Globularity: 0.293702	Sterimol/B1: 2.99889	Sterimol/B2: 3.07964	Sterimol/B3: 5.18777
Sterimol/B4: 5.67858	Sterimol/L: 13.2504

Surface and Volume Properties
Accessible surface: 478.97	Positive charged surface: 290.308	Negative charged surface: 188.662	Volume: 293.5
Hydrophobic surface: 318.592	Hydrophilic surface: 160.378

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.