MMsINC Database Search


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MMsINC code: MMs02906381

Type: Neutral
Formula: C₁₈H₂₉NO₃

SMILES:

O(CC)c1cc(ccc1OCCCC)CCC(=O)NC(C)C

InChI:

InChI=1/C18H29NO3/c1-5-7-12-22-16-10-8-15(13-17(16)21-6-2)9-11-18(20)19-14(3)4/h8,10,13-14H,5-7,9,11-12H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.281 kcal/mol

Physical Properties
Molecular Weight: 307.434 g/mol	logS: -3.60099	SlogP: 3.72137	Reactive groups: 0

Topological Properties
Globularity: 0.0378455	Sterimol/B1: 2.42704	Sterimol/B2: 3.06094	Sterimol/B3: 4.20243
Sterimol/B4: 9.09974	Sterimol/L: 19.9233

Surface and Volume Properties
Accessible surface: 663.159	Positive charged surface: 492	Negative charged surface: 171.159	Volume: 332.75
Hydrophobic surface: 522.99	Hydrophilic surface: 140.169

Pharmacophoric Properties
Hydrogen bond donors: 1	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.