MMsINC Database Search


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MMsINC code: MMs02494575

Type: Neutral
Formula: C₁₈H₂₆O₃

SMILES:

OC1CCC2C3C(C4C(=CC(=O)CC4)CC3)C(O)CC12C

InChI:

InChI=1/C18H26O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h8,12-17,20-21H,2-7,9H2,1H3/t12-,13-,14+,15+,16+,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8693 kcal/mol

Physical Properties
Molecular Weight: 290.403 g/mol	logS: -2.29074	SlogP: 2.4599	Reactive groups: 1

Topological Properties
Globularity: 0.173458	Sterimol/B1: 2.0262	Sterimol/B2: 4.17435	Sterimol/B3: 5.23764
Sterimol/B4: 5.83373	Sterimol/L: 13.4024

Surface and Volume Properties
Accessible surface: 485.811	Positive charged surface: 358.387	Negative charged surface: 127.423	Volume: 287.875
Hydrophobic surface: 346.683	Hydrophilic surface: 139.128

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.