MMsINC Database Search


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MMsINC code: MMs02179107

Type: Neutral
Formula: C₁₉H₂₆O₂

SMILES:

O(C(=O)\C=C\c1ccccc1)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C19H26O2/c1-14(2)17-11-9-15(3)13-18(17)21-19(20)12-10-16-7-5-4-6-8-16/h4-8,10,12,14-15,17-18H,9,11,13H2,1-3H3/b12-10+/t15-,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7041 kcal/mol

Physical Properties
Molecular Weight: 286.415 g/mol	logS: -5.491	SlogP: 4.7038	Reactive groups: 0

Topological Properties
Globularity: 0.126888	Sterimol/B1: 2.42456	Sterimol/B2: 3.84301	Sterimol/B3: 4.32417
Sterimol/B4: 7.74421	Sterimol/L: 15.3166

Surface and Volume Properties
Accessible surface: 554.658	Positive charged surface: 352.349	Negative charged surface: 202.31	Volume: 311.625
Hydrophobic surface: 482.708	Hydrophilic surface: 71.95

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.