MMsINC Database Search


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MMsINC code: MMs02482397

Type: Neutral
Formula: C₁₉H₃₄O₂

SMILES:

O(C(=O)CCCCCCCCCCCCC1CCC=C1)C

InChI:

InChI=1/C19H34O2/c1-21-19(20)17-11-9-7-5-3-2-4-6-8-10-14-18-15-12-13-16-18/h12,15,18H,2-11,13-14,16-17H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2025 kcal/mol

Physical Properties
Molecular Weight: 294.479 g/mol	logS: -6.66978	SlogP: 5.8068	Reactive groups: 1

Topological Properties
Globularity: 0.0140221	Sterimol/B1: 2.57539	Sterimol/B2: 2.98675	Sterimol/B3: 3.29516
Sterimol/B4: 3.85736	Sterimol/L: 25.3667

Surface and Volume Properties
Accessible surface: 678.849	Positive charged surface: 554.642	Negative charged surface: 124.207	Volume: 343.75
Hydrophobic surface: 598.901	Hydrophilic surface: 79.948

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: 0

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Ions/Tautomers related molecules: no related molecules available.