MMsINC Database Search


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MMsINC code: MMs00746519

Type: Neutral
Formula: C₁₈H₂₇NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)N(CCCC)CC

InChI:

InChI=1/C18H27NO4/c1-6-8-11-19(7-2)17(20)10-9-14-12-15(21-3)18(23-5)16(13-14)22-4/h9-10,12-13H,6-8,11H2,1-5H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0714 kcal/mol

Physical Properties
Molecular Weight: 321.417 g/mol	logS: -3.45339	SlogP: 3.3742	Reactive groups: 0

Topological Properties
Globularity: 0.0628922	Sterimol/B1: 2.17563	Sterimol/B2: 4.12174	Sterimol/B3: 5.39342
Sterimol/B4: 7.19031	Sterimol/L: 18.2871

Surface and Volume Properties
Accessible surface: 623.388	Positive charged surface: 493.585	Negative charged surface: 129.803	Volume: 335
Hydrophobic surface: 535.266	Hydrophilic surface: 88.122

Pharmacophoric Properties
Hydrogen bond donors: 0	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.