MMsINC Database Search


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MMsINC code: MMs01804317

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(C)c1ccc(cc1)C(C(C)C)CC(=O)N(CC)CC

InChI:

InChI=1/C17H27NO2/c1-6-18(7-2)17(19)12-16(13(3)4)14-8-10-15(20-5)11-9-14/h8-11,13,16H,6-7,12H2,1-5H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8246 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -3.61887	SlogP: 3.6933	Reactive groups: 0

Topological Properties
Globularity: 0.159152	Sterimol/B1: 2.34936	Sterimol/B2: 3.57407	Sterimol/B3: 3.74011
Sterimol/B4: 9.72771	Sterimol/L: 13.889

Surface and Volume Properties
Accessible surface: 548.118	Positive charged surface: 408.816	Negative charged surface: 139.302	Volume: 305.75
Hydrophobic surface: 441.399	Hydrophilic surface: 106.719

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.