MMsINC Database Search


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MMsINC code: MMs02879293

Type: Neutral
Formula: C₁₄H₂₁NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)COC(=O)NCCC

InChI:

InChI=1/C14H21NO5/c1-5-6-15-14(16)20-9-10-7-11(17-2)13(19-4)12(8-10)18-3/h7-8H,5-6,9H2,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3967 kcal/mol

Physical Properties
Molecular Weight: 283.324 g/mol	logS: -2.28795	SlogP: 2.615	Reactive groups: 0

Topological Properties
Globularity: 0.0421392	Sterimol/B1: 2.57622	Sterimol/B2: 4.07846	Sterimol/B3: 5.9284
Sterimol/B4: 5.93014	Sterimol/L: 17.8623

Surface and Volume Properties
Accessible surface: 574.842	Positive charged surface: 473.567	Negative charged surface: 101.276	Volume: 279.5
Hydrophobic surface: 461.328	Hydrophilic surface: 113.514

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.