MMsINC Database Search


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MMsINC code: MMs03243303

Type: Neutral
Formula: C₁₉H₂₄O₂

SMILES:

O(C(C(C(OC)C)c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C19H24O2/c1-4-21-19(17-13-9-6-10-14-17)18(15(2)20-3)16-11-7-5-8-12-16/h5-15,18-19H,4H2,1-3H3/t15-,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8689 kcal/mol

Physical Properties
Molecular Weight: 284.399 g/mol	logS: -4.00207	SlogP: 4.6784	Reactive groups: 0

Topological Properties
Globularity: 0.258711	Sterimol/B1: 2.39315	Sterimol/B2: 3.26273	Sterimol/B3: 4.5516
Sterimol/B4: 10.1737	Sterimol/L: 14.2569

Surface and Volume Properties
Accessible surface: 547.311	Positive charged surface: 373.235	Negative charged surface: 174.076	Volume: 309.25
Hydrophobic surface: 500.894	Hydrophilic surface: 46.417

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.