MMsINC Database Search


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MMsINC code: MMs00432794

Type: Neutral
Formula: C₁₇H₃₁NO₂

SMILES:

O(C(=O)CN1CCCCC1)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C17H31NO2/c1-13(2)15-8-7-14(3)11-16(15)20-17(19)12-18-9-5-4-6-10-18/h13-16H,4-12H2,1-3H3/t14-,15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1497 kcal/mol

Physical Properties
Molecular Weight: 281.44 g/mol	logS: -3.86932	SlogP: 3.4763	Reactive groups: 1

Topological Properties
Globularity: 0.110376	Sterimol/B1: 2.48471	Sterimol/B2: 2.58303	Sterimol/B3: 4.58583
Sterimol/B4: 7.60238	Sterimol/L: 14.6085

Surface and Volume Properties
Accessible surface: 537.585	Positive charged surface: 424.342	Negative charged surface: 113.243	Volume: 306.5
Hydrophobic surface: 472.043	Hydrophilic surface: 65.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00432795
ASINEX-ZINC05003303