MMsINC Database Search


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MMsINC code: MMs02367867

Type: Neutral
Formula: C₁₈H₂₄O₂

SMILES:

O(C)c1ccc2C3CC=C(CC3(CCc2c1C)CO)C

InChI:

InChI=1/C18H24O2/c1-12-4-6-16-15-5-7-17(20-3)13(2)14(15)8-9-18(16,10-12)11-19/h4-5,7,16,19H,6,8-11H2,1-3H3/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4039 kcal/mol

Physical Properties
Molecular Weight: 272.388 g/mol	logS: -3.01511	SlogP: 3.75219	Reactive groups: 0

Topological Properties
Globularity: 0.126705	Sterimol/B1: 2.20023	Sterimol/B2: 2.57325	Sterimol/B3: 5.18898
Sterimol/B4: 6.1287	Sterimol/L: 15.129

Surface and Volume Properties
Accessible surface: 502.319	Positive charged surface: 381.255	Negative charged surface: 121.064	Volume: 284.625
Hydrophobic surface: 441.717	Hydrophilic surface: 60.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.