MMsINC Database Search


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MMsINC code: MMs02494584

Type: Neutral
Formula: C₁₈H₂₆O₃

SMILES:

OC1CC2C(C3CCC(O)C13C)CCC1=CC(=O)CCC12

InChI:

InChI=1/C18H26O3/c1-18-15(6-7-16(18)20)13-4-2-10-8-11(19)3-5-12(10)14(13)9-17(18)21/h8,12-17,20-21H,2-7,9H2,1H3/t12-,13+,14-,15-,16-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.632 kcal/mol

Physical Properties
Molecular Weight: 290.403 g/mol	logS: -2.91764	SlogP: 2.4599	Reactive groups: 1

Topological Properties
Globularity: 0.149681	Sterimol/B1: 2.0113	Sterimol/B2: 3.08077	Sterimol/B3: 5.27283
Sterimol/B4: 5.48966	Sterimol/L: 13.694

Surface and Volume Properties
Accessible surface: 485.477	Positive charged surface: 353.065	Negative charged surface: 132.412	Volume: 288.375
Hydrophobic surface: 343.93	Hydrophilic surface: 141.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.