MMsINC Database Search


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MMsINC code: MMs03495578

Type: Neutral
Formula: C₁₉H₂₆O₂

SMILES:

O(CCC(CCC=C(C)C)C)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-13,17H,7,9,14-15H2,1-3H3/b13-12+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.245 kcal/mol

Physical Properties
Molecular Weight: 286.415 g/mol	logS: -5.68571	SlogP: 5.0156	Reactive groups: 0

Topological Properties
Globularity: 0.0293626	Sterimol/B1: 2.14291	Sterimol/B2: 2.51402	Sterimol/B3: 5.13602
Sterimol/B4: 6.29368	Sterimol/L: 21.5747

Surface and Volume Properties
Accessible surface: 626.513	Positive charged surface: 391.1	Negative charged surface: 235.413	Volume: 318.375
Hydrophobic surface: 552.018	Hydrophilic surface: 74.495

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.