MMsINC Database Search


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MMsINC code: MMs00467591

Type: Neutral
Formula: C₂₀H₂₄O₃

SMILES:

O(C(=O)C)C1CCC2C3C(=C4C(=CC(=O)CC4)CC3)C=CC12C

InChI:

InChI=1/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17-,18-,19+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.741 kcal/mol

Physical Properties
Molecular Weight: 312.409 g/mol	logS: -3.46149	SlogP: 3.9001	Reactive groups: 1

Topological Properties
Globularity: 0.10692	Sterimol/B1: 3.89666	Sterimol/B2: 4.18718	Sterimol/B3: 4.20108
Sterimol/B4: 4.36055	Sterimol/L: 17.037

Surface and Volume Properties
Accessible surface: 535.547	Positive charged surface: 359.046	Negative charged surface: 176.501	Volume: 311.75
Hydrophobic surface: 433.88	Hydrophilic surface: 101.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.