MMsINC Database Search


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MMsINC code: MMs00746560

Type: Neutral
Formula: C₂₀H₃₁NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)NC(CCCC(C)C)C

InChI:

InChI=1/C20H31NO4/c1-14(2)8-7-9-15(3)21-19(22)11-10-16-12-17(23-4)20(25-6)18(13-16)24-5/h10-15H,7-9H2,1-6H3,(H,21,22)/b11-10+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7168 kcal/mol

Physical Properties
Molecular Weight: 349.471 g/mol	logS: -5.10504	SlogP: 4.0566	Reactive groups: 0

Topological Properties
Globularity: 0.0819375	Sterimol/B1: 3.12463	Sterimol/B2: 3.25251	Sterimol/B3: 5.5508
Sterimol/B4: 7.79598	Sterimol/L: 18.8511

Surface and Volume Properties
Accessible surface: 695.571	Positive charged surface: 541.409	Negative charged surface: 154.162	Volume: 371.75
Hydrophobic surface: 576.964	Hydrophilic surface: 118.607

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.