MMsINC Database Search


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MMsINC code: MMs02805261

Type: Neutral
Formula: C₁₇H₂₄O

SMILES:

Oc1cc(ccc1C1C2CC(C1)C(C)(C)C2C)C

InChI:

InChI=1/C17H24O/c1-10-5-6-13(16(18)7-10)15-9-12-8-14(15)11(2)17(12,3)4/h5-7,11-12,14-15,18H,8-9H2,1-4H3/t11-,12+,14+,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.836 kcal/mol

Physical Properties
Molecular Weight: 244.378 g/mol	logS: -6.09022	SlogP: 4.48632	Reactive groups: 0

Topological Properties
Globularity: 0.143682	Sterimol/B1: 3.22046	Sterimol/B2: 4.16222	Sterimol/B3: 4.18439
Sterimol/B4: 4.95528	Sterimol/L: 14.0414

Surface and Volume Properties
Accessible surface: 471.321	Positive charged surface: 316.465	Negative charged surface: 154.856	Volume: 267.125
Hydrophobic surface: 377.616	Hydrophilic surface: 93.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.