MMsINC Database Search


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MMsINC code: MMs03473493

Type: Neutral
Formula: C₁₇H₂₅NO₄

SMILES:

O(C)c1c(OC)c(OC)ccc1\C=C\C(=O)NCCCCC

InChI:

InChI=1/C17H25NO4/c1-5-6-7-12-18-15(19)11-9-13-8-10-14(20-2)17(22-4)16(13)21-3/h8-11H,5-7,12H2,1-4H3,(H,18,19)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0161 kcal/mol

Physical Properties
Molecular Weight: 307.39 g/mol	logS: -3.74739	SlogP: 3.032	Reactive groups: 0

Topological Properties
Globularity: 0.0214179	Sterimol/B1: 3.26045	Sterimol/B2: 3.27077	Sterimol/B3: 4.87518
Sterimol/B4: 5.77729	Sterimol/L: 19.843

Surface and Volume Properties
Accessible surface: 631.873	Positive charged surface: 502.389	Negative charged surface: 129.484	Volume: 316.25
Hydrophobic surface: 539.563	Hydrophilic surface: 92.31

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