MMsINC Database Search


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MMsINC code: MMs01303126

Type: Neutral
Formula: C₁₅H₂₃NO₄

SMILES:

O(CC(C)C)c1cc(OCC(=O)NCCOC)ccc1

InChI:

InChI=1/C15H23NO4/c1-12(2)10-19-13-5-4-6-14(9-13)20-11-15(17)16-7-8-18-3/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8944 kcal/mol

Physical Properties
Molecular Weight: 281.352 g/mol	logS: -2.5316	SlogP: 1.8628	Reactive groups: 0

Topological Properties
Globularity: 0.0196755	Sterimol/B1: 2.36789	Sterimol/B2: 2.41637	Sterimol/B3: 3.88112
Sterimol/B4: 6.14435	Sterimol/L: 20.5625

Surface and Volume Properties
Accessible surface: 589.998	Positive charged surface: 444.76	Negative charged surface: 145.238	Volume: 286.75
Hydrophobic surface: 480.468	Hydrophilic surface: 109.53

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.