MMsINC Database Search


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MMsINC code: MMs03862759

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

OC12C(C(C)C(=O)CC1)C(NC2=O)C(=O)c1ccccc1

InChI:

InChI=1/C16H17NO4/c1-9-11(18)7-8-16(21)12(9)13(17-15(16)20)14(19)10-5-3-2-4-6-10/h2-6,9,12-13,21H,7-8H2,1H3,(H,17,20)/t9-,12-,13+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6325 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -2.53256	SlogP: 0.714	Reactive groups: 0

Topological Properties
Globularity: 0.0962177	Sterimol/B1: 2.24366	Sterimol/B2: 2.59932	Sterimol/B3: 3.97435
Sterimol/B4: 7.45116	Sterimol/L: 14.3171

Surface and Volume Properties
Accessible surface: 479.459	Positive charged surface: 280.12	Negative charged surface: 199.339	Volume: 265.625
Hydrophobic surface: 315.477	Hydrophilic surface: 163.982

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.