MMsINC Database Search


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MMsINC code: MMs02179733

Type: Neutral
Formula: C₁₉H₂₄O₂

SMILES:

O(C(=O)C#Cc1ccccc1)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C19H24O2/c1-14(2)17-11-9-15(3)13-18(17)21-19(20)12-10-16-7-5-4-6-8-16/h4-8,14-15,17-18H,9,11,13H2,1-3H3/t15-,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4113 kcal/mol

Physical Properties
Molecular Weight: 284.399 g/mol	logS: -5.91342	SlogP: 4.04211	Reactive groups: 0

Topological Properties
Globularity: 0.0750612	Sterimol/B1: 2.27925	Sterimol/B2: 3.3881	Sterimol/B3: 4.01018
Sterimol/B4: 8.91318	Sterimol/L: 16.8159

Surface and Volume Properties
Accessible surface: 584.441	Positive charged surface: 351.917	Negative charged surface: 232.524	Volume: 307.125
Hydrophobic surface: 488.728	Hydrophilic surface: 95.713

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.