MMsINC Database Search


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MMsINC code: MMs00763183

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

Oc1ccc(cc1)C1NC(=O)NC(C)=C1C(OCCCC)=O

InChI:

InChI=1/C16H20N2O4/c1-3-4-9-22-15(20)13-10(2)17-16(21)18-14(13)11-5-7-12(19)8-6-11/h5-8,14,19H,3-4,9H2,1-2H3,(H2,17,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9641 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.19981	SlogP: 2.4589	Reactive groups: 0

Topological Properties
Globularity: 0.111865	Sterimol/B1: 3.09866	Sterimol/B2: 4.03728	Sterimol/B3: 4.65717
Sterimol/B4: 7.12594	Sterimol/L: 15.0974

Surface and Volume Properties
Accessible surface: 541.72	Positive charged surface: 361.616	Negative charged surface: 180.104	Volume: 291
Hydrophobic surface: 350.96	Hydrophilic surface: 190.76

Pharmacophoric Properties
Hydrogen bond donors: 3	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.