MMsINC Database Search


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MMsINC code: MMs01322844

Type: Neutral
Formula: C₁₇H₂₉NO₃

SMILES:

O(C(=O)CCC1CCCC1)CC(=O)N1C(CCCC1C)C

InChI:

InChI=1/C17H29NO3/c1-13-6-5-7-14(2)18(13)16(19)12-21-17(20)11-10-15-8-3-4-9-15/h13-15H,3-12H2,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0066 kcal/mol

Physical Properties
Molecular Weight: 295.423 g/mol	logS: -4.15705	SlogP: 3.2895	Reactive groups: 1

Topological Properties
Globularity: 0.0420771	Sterimol/B1: 2.16088	Sterimol/B2: 2.67032	Sterimol/B3: 4.39566
Sterimol/B4: 6.96706	Sterimol/L: 17.91

Surface and Volume Properties
Accessible surface: 583.884	Positive charged surface: 446.392	Negative charged surface: 137.493	Volume: 312.375
Hydrophobic surface: 488.28	Hydrophilic surface: 95.604

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

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: no related molecules available.