MMsINC Database Search


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MMsINC code: MMs01426307

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)CCC(=O)NCC=C

InChI:

InChI=1/C15H21NO4/c1-5-8-16-14(17)7-6-11-9-12(18-2)15(20-4)13(10-11)19-3/h5,9-10H,1,6-8H2,2-4H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0796 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.12177	SlogP: 1.94717	Reactive groups: 0

Topological Properties
Globularity: 0.0421093	Sterimol/B1: 2.32264	Sterimol/B2: 2.74926	Sterimol/B3: 3.83499
Sterimol/B4: 9.52855	Sterimol/L: 17.7394

Surface and Volume Properties
Accessible surface: 569.406	Positive charged surface: 448.146	Negative charged surface: 121.26	Volume: 282.375
Hydrophobic surface: 440.567	Hydrophilic surface: 128.839

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.