MMsINC Database Search


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MMsINC code: MMs03083234

Type: Neutral
Formula: C₁₈H₂₄O₃

SMILES:

OC1CCC2C3C(CCC12C)c1cc(O)c(O)cc1CC3

InChI:

InChI=1/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12-,14-,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.065 kcal/mol

Physical Properties
Molecular Weight: 288.387 g/mol	logS: -3.85644	SlogP: 3.31477	Reactive groups: 0

Topological Properties
Globularity: 0.124424	Sterimol/B1: 2.62285	Sterimol/B2: 2.95202	Sterimol/B3: 4.82803
Sterimol/B4: 5.84837	Sterimol/L: 13.5032

Surface and Volume Properties
Accessible surface: 486.126	Positive charged surface: 359.41	Negative charged surface: 126.716	Volume: 282.375
Hydrophobic surface: 339.019	Hydrophilic surface: 147.107

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.