MMsINC Database Search


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MMsINC code: MMs02067382

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

Oc1ccc(cc1NC(=O)CC(NCC=C)C(O)=O)C

InChI:

InChI=1/C14H18N2O4/c1-3-6-15-11(14(19)20)8-13(18)16-10-7-9(2)4-5-12(10)17/h3-5,7,11,15,17H,1,6,8H2,2H3,(H,16,18)(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6945 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -1.83987	SlogP: 1.25802	Reactive groups: 0

Topological Properties
Globularity: 0.0326554	Sterimol/B1: 2.47265	Sterimol/B2: 2.68581	Sterimol/B3: 3.12773
Sterimol/B4: 7.90406	Sterimol/L: 14.2586

Surface and Volume Properties
Accessible surface: 533.991	Positive charged surface: 334.909	Negative charged surface: 199.083	Volume: 265.625
Hydrophobic surface: 306.933	Hydrophilic surface: 227.058

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.