MMsINC Database Search


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MMsINC code: MMs02989098

Type: Neutral
Formula: C₁₈H₂₉NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCC(CCCC)CC

InChI:

InChI=1/C18H29NO4/c1-6-8-9-13(7-2)12-19-18(20)14-10-15(21-3)17(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)=80.7235 kcal/mol

Physical Properties
Molecular Weight: 323.433 g/mol	logS: -4.47378	SlogP: 3.6586	Reactive groups: 0

Topological Properties
Globularity: 0.0538409	Sterimol/B1: 2.48259	Sterimol/B2: 3.53117	Sterimol/B3: 5.16056
Sterimol/B4: 7.61374	Sterimol/L: 18.176

Surface and Volume Properties
Accessible surface: 643.369	Positive charged surface: 517.793	Negative charged surface: 125.576	Volume: 337.375
Hydrophobic surface: 539.517	Hydrophilic surface: 103.852

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.