MMsINC Database Search


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MMsINC code: MMs03769280

Type: Neutral
Formula: C₁₈H₂₄O₄

SMILES:

OC1C2C(=C(CCC=C)C3(CC3)C(=C)C2O)C(=O)C1(CO)C

InChI:

InChI=1/C18H24O4/c1-4-5-6-11-12-13(14(20)10(2)18(11)7-8-18)16(22)17(3,9-19)15(12)21/h4,13-14,16,19-20,22H,1-2,5-9H2,3H3/t13-,14+,16+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.938 kcal/mol

Physical Properties
Molecular Weight: 304.386 g/mol	logS: -2.68169	SlogP: 1.5185	Reactive groups: 1

Topological Properties
Globularity: 0.195112	Sterimol/B1: 2.26491	Sterimol/B2: 5.3709	Sterimol/B3: 5.53027
Sterimol/B4: 7.5126	Sterimol/L: 11.4188

Surface and Volume Properties
Accessible surface: 518.599	Positive charged surface: 336.222	Negative charged surface: 182.376	Volume: 302.625
Hydrophobic surface: 270.735	Hydrophilic surface: 247.864

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.