MMsINC Database Search


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MMsINC code: MMs02813884

Type: Neutral
Formula: C₁₉H₃₁NO₃

SMILES:

Oc1cc(C(OCCCCCCCCCC(C)C)=O)c(N)cc1

InChI:

InChI=1/C19H31NO3/c1-15(2)10-8-6-4-3-5-7-9-13-23-19(22)17-14-16(21)11-12-18(17)20/h11-12,14-15,21H,3-10,13,20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.042 kcal/mol

Physical Properties
Molecular Weight: 321.461 g/mol	logS: -6.2915	SlogP: 4.908	Reactive groups: 0

Topological Properties
Globularity: 0.0115982	Sterimol/B1: 2.39812	Sterimol/B2: 3.60958	Sterimol/B3: 3.77019
Sterimol/B4: 5.48269	Sterimol/L: 23.3166

Surface and Volume Properties
Accessible surface: 690.029	Positive charged surface: 522.866	Negative charged surface: 167.163	Volume: 346.75
Hydrophobic surface: 518.098	Hydrophilic surface: 171.931

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.