MMsINC Database Search


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MMsINC code: MMs00853968

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

o1c2c(c3n(C)c(C)c(c3cc2O)C(OCC)=O)c(c1)C

InChI:

InChI=1/C16H17NO4/c1-5-20-16(19)13-9(3)17(4)14-10(13)6-11(18)15-12(14)8(2)7-21-15/h6-7,18H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.84 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.83497	SlogP: 3.78284	Reactive groups: 0

Topological Properties
Globularity: 0.0550702	Sterimol/B1: 2.07686	Sterimol/B2: 4.8765	Sterimol/B3: 5.50294
Sterimol/B4: 5.52403	Sterimol/L: 15.0875

Surface and Volume Properties
Accessible surface: 516.35	Positive charged surface: 313.049	Negative charged surface: 191.932	Volume: 272.125
Hydrophobic surface: 392.592	Hydrophilic surface: 123.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.