MMsINC Database Search


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MMsINC code: MMs02869221

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

Oc1ccc(NC(=O)C(CCCC)CC)cc1C(OC)=O

InChI:

InChI=1/C16H23NO4/c1-4-6-7-11(5-2)15(19)17-12-8-9-14(18)13(10-12)16(20)21-3/h8-11,18H,4-7H2,1-3H3,(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5598 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -4.07853	SlogP: 3.3337	Reactive groups: 0

Topological Properties
Globularity: 0.0568502	Sterimol/B1: 2.43067	Sterimol/B2: 4.52975	Sterimol/B3: 5.35223
Sterimol/B4: 5.50429	Sterimol/L: 17.9849

Surface and Volume Properties
Accessible surface: 574.851	Positive charged surface: 417.237	Negative charged surface: 157.615	Volume: 295.125
Hydrophobic surface: 424.694	Hydrophilic surface: 150.157

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.