MMsINC Database Search


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MMsINC code: MMs03276871

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(CCCCCC)c1ccc(cc1)/C(=N\O)/CCCC

InChI:

InChI=1/C17H27NO2/c1-3-5-7-8-14-20-16-12-10-15(11-13-16)17(18-19)9-6-4-2/h10-13,19H,3-9,14H2,1-2H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5606 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -4.8696	SlogP: 5.0142	Reactive groups: 0

Topological Properties
Globularity: 0.0225342	Sterimol/B1: 2.99821	Sterimol/B2: 3.10767	Sterimol/B3: 4.34973
Sterimol/B4: 6.13013	Sterimol/L: 18.6659

Surface and Volume Properties
Accessible surface: 617.282	Positive charged surface: 444.472	Negative charged surface: 172.81	Volume: 307
Hydrophobic surface: 494.813	Hydrophilic surface: 122.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.