MMsINC Database Search


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MMsINC code: MMs00296611

Type: Neutral
Formula: C₁₉H₂₈O₄

SMILES:

OC=1CC(CC(=O)C=1C(CC)C1C(=O)CC(CC1=O)(C)C)(C)C

InChI:

InChI=1/C19H28O4/c1-6-11(16-12(20)7-18(2,3)8-13(16)21)17-14(22)9-19(4,5)10-15(17)23/h11,16,22H,6-10H2,1-5H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.288 kcal/mol

Physical Properties
Molecular Weight: 320.429 g/mol	logS: -3.7327	SlogP: 3.7882	Reactive groups: 1

Topological Properties
Globularity: 0.152837	Sterimol/B1: 2.51914	Sterimol/B2: 3.16142	Sterimol/B3: 4.92666
Sterimol/B4: 6.96494	Sterimol/L: 14.2245

Surface and Volume Properties
Accessible surface: 532.374	Positive charged surface: 343.894	Negative charged surface: 188.48	Volume: 322.625
Hydrophobic surface: 342.384	Hydrophilic surface: 189.99

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00296613
ASINEX-ZINC04016326