MMsINC Database Search


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MMsINC code: MMs03151290

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C1NCCC(=O)C1(C)C

InChI:

InChI=1/C16H23NO4/c1-16(2)13(18)6-7-17-15(16)10-8-11(19-3)14(21-5)12(9-10)20-4/h8-9,15,17H,6-7H2,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.501 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -1.92409	SlogP: 2.4376	Reactive groups: 0

Topological Properties
Globularity: 0.156234	Sterimol/B1: 2.40666	Sterimol/B2: 3.86663	Sterimol/B3: 5.65789
Sterimol/B4: 7.77975	Sterimol/L: 14.0941

Surface and Volume Properties
Accessible surface: 514.968	Positive charged surface: 415.223	Negative charged surface: 99.7454	Volume: 290
Hydrophobic surface: 423.984	Hydrophilic surface: 90.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.