MMsINC Database Search


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MMsINC code: MMs01613053

Type: Neutral
Formula: C₁₈H₂₉NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(=O)NC(CCCCC)C

InChI:

InChI=1/C18H29NO4/c1-6-7-8-9-13(2)19-17(20)12-14-10-15(21-3)18(23-5)16(11-14)22-4/h10-11,13H,6-9,12H2,1-5H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1797 kcal/mol

Physical Properties
Molecular Weight: 323.433 g/mol	logS: -4.14547	SlogP: 3.33987	Reactive groups: 0

Topological Properties
Globularity: 0.0394505	Sterimol/B1: 2.79532	Sterimol/B2: 3.88728	Sterimol/B3: 4.34203
Sterimol/B4: 7.18306	Sterimol/L: 18.5412

Surface and Volume Properties
Accessible surface: 657.296	Positive charged surface: 548.576	Negative charged surface: 108.721	Volume: 338.75
Hydrophobic surface: 562.987	Hydrophilic surface: 94.309

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.