MMsINC Database Search


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MMsINC code: MMs02384926

Type: Neutral
Formula: C₂₀H₂₄O₄

SMILES:

O=C1CC2C(CCCC2(c2c1cc(cc2)C(=O)C)C)(C(OC)=O)C

InChI:

InChI=1/C20H24O4/c1-12(21)13-6-7-15-14(10-13)16(22)11-17-19(15,2)8-5-9-20(17,3)18(23)24-4/h6-7,10,17H,5,8-9,11H2,1-4H3/t17-,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.728 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -4.59488	SlogP: 3.7127	Reactive groups: 0

Topological Properties
Globularity: 0.11879	Sterimol/B1: 2.9733	Sterimol/B2: 4.43348	Sterimol/B3: 4.7449
Sterimol/B4: 5.11565	Sterimol/L: 16.6429

Surface and Volume Properties
Accessible surface: 537.337	Positive charged surface: 352.148	Negative charged surface: 185.189	Volume: 320.625
Hydrophobic surface: 411.371	Hydrophilic surface: 125.966

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.