MMsINC Database Search


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MMsINC code: MMs02125681

Type: Neutral
Formula: C₁₈H₂₉NO₃

SMILES:

O(C)c1cc(ccc1O)CNC(=O)CCCCCCC(C)C

InChI:

InChI=1/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7363 kcal/mol

Physical Properties
Molecular Weight: 307.434 g/mol	logS: -5.03511	SlogP: 4.28	Reactive groups: 0

Topological Properties
Globularity: 0.0291128	Sterimol/B1: 2.61461	Sterimol/B2: 3.69819	Sterimol/B3: 4.55394
Sterimol/B4: 5.84244	Sterimol/L: 21.5752

Surface and Volume Properties
Accessible surface: 650.344	Positive charged surface: 503.026	Negative charged surface: 147.318	Volume: 329.125
Hydrophobic surface: 500.811	Hydrophilic surface: 149.533

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.