MMsINC Database Search


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MMsINC code: MMs00090124

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

Oc1ccc(cc1)C1NC(=O)N(C)C(C)=C1C(OC)=O

InChI:

InChI=1/C14H16N2O4/c1-8-11(13(18)20-3)12(15-14(19)16(8)2)9-4-6-10(17)7-5-9/h4-7,12,17H,1-3H3,(H,15,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4694 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.04962	SlogP: 1.6308	Reactive groups: 0

Topological Properties
Globularity: 0.163705	Sterimol/B1: 2.4259	Sterimol/B2: 4.25829	Sterimol/B3: 4.65119
Sterimol/B4: 5.87605	Sterimol/L: 12.6934

Surface and Volume Properties
Accessible surface: 478.214	Positive charged surface: 341.495	Negative charged surface: 136.719	Volume: 253
Hydrophobic surface: 341.464	Hydrophilic surface: 136.75

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.