MMsINC Database Search


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MMsINC code: MMs03275362

Type: Neutral
Formula: C₁₉H₂₄O₂

SMILES:

O(C(C)(C)C1CCC(=CC1)C)C(=O)\C=C/c1ccccc1

InChI:

InChI=1/C19H24O2/c1-15-9-12-17(13-10-15)19(2,3)21-18(20)14-11-16-7-5-4-6-8-16/h4-9,11,14,17H,10,12-13H2,1-3H3/b14-11-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4008 kcal/mol

Physical Properties
Molecular Weight: 284.399 g/mol	logS: -4.2673	SlogP: 4.768	Reactive groups: 0

Topological Properties
Globularity: 0.094793	Sterimol/B1: 3.09895	Sterimol/B2: 4.2694	Sterimol/B3: 4.49709
Sterimol/B4: 4.55838	Sterimol/L: 16.6582

Surface and Volume Properties
Accessible surface: 540.762	Positive charged surface: 354.04	Negative charged surface: 186.722	Volume: 305.625
Hydrophobic surface: 491.151	Hydrophilic surface: 49.611

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

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.