MMsINC Database Search


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MMsINC code: MMs00432800

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6633 kcal/mol

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

Topological Properties
Globularity: 0.0846173	Sterimol/B1: 2.25965	Sterimol/B2: 2.50031	Sterimol/B3: 4.66842
Sterimol/B4: 7.85748	Sterimol/L: 14.6613

Surface and Volume Properties
Accessible surface: 548.28	Positive charged surface: 434.278	Negative charged surface: 114.002	Volume: 307
Hydrophobic surface: 475.974	Hydrophilic surface: 72.306

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

MMs00432801
ASINEX-ZINC05003306