MMsINC Database Search


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MMsINC code: MMs03084627

Type: Neutral
Formula: C₁₉H₂₄O₄

SMILES:

OC12C3C(CCC1(C)C(=O)CC2)C1(C(=CC(=O)CC1)C(=O)C3)C

InChI:

InChI=1/C19H24O4/c1-17-6-3-11(20)9-14(17)15(21)10-13-12(17)4-7-18(2)16(22)5-8-19(13,18)23/h9,12-13,23H,3-8,10H2,1-2H3/t12-,13+,17+,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.355 kcal/mol

Physical Properties
Molecular Weight: 316.397 g/mol	logS: -2.64172	SlogP: 2.3813	Reactive groups: 1

Topological Properties
Globularity: 0.161705	Sterimol/B1: 1.98035	Sterimol/B2: 3.75908	Sterimol/B3: 5.24402
Sterimol/B4: 5.58106	Sterimol/L: 13.7766

Surface and Volume Properties
Accessible surface: 485.388	Positive charged surface: 285.712	Negative charged surface: 199.676	Volume: 299.25
Hydrophobic surface: 310.576	Hydrophilic surface: 174.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.