MMsINC Database Search


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MMsINC code: MMs03751008

Type: Neutral
Formula: C₁₈H₂₈O₃

SMILES:

OC1C2(C(C3C(C4C(CC3)CCCC4)C1=O)C(O)CC2)C

InChI:

InChI=1/C18H28O3/c1-18-9-8-13(19)15(18)12-7-6-10-4-2-3-5-11(10)14(12)16(20)17(18)21/h10-15,17,19,21H,2-9H2,1H3/t10-,11-,12+,13+,14-,15-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.517 kcal/mol

Physical Properties
Molecular Weight: 292.419 g/mol	logS: -4.26038	SlogP: 2.5398	Reactive groups: 0

Topological Properties
Globularity: 0.197527	Sterimol/B1: 2.03742	Sterimol/B2: 4.43425	Sterimol/B3: 5.27059
Sterimol/B4: 5.37214	Sterimol/L: 12.5654

Surface and Volume Properties
Accessible surface: 475.173	Positive charged surface: 376.048	Negative charged surface: 99.1251	Volume: 290.5
Hydrophobic surface: 370.733	Hydrophilic surface: 104.44

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 8

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.