MMsINC Database Search


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MMsINC code: MMs03090022

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

Oc1cc2C3C(C4CCC(=O)C4(CC3)C)CCc2cc1O

InChI:

InChI=1/C18H22O3/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/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.289 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -3.75063	SlogP: 3.52297	Reactive groups: 0

Topological Properties
Globularity: 0.0923732	Sterimol/B1: 1.969	Sterimol/B2: 3.64428	Sterimol/B3: 4.80179
Sterimol/B4: 5.40483	Sterimol/L: 14.094

Surface and Volume Properties
Accessible surface: 481.96	Positive charged surface: 327.258	Negative charged surface: 154.702	Volume: 278
Hydrophobic surface: 332.316	Hydrophilic surface: 149.644

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.