MMsINC Database Search


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MMsINC code: MMs00717307

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

O(CC=C)c1ccc(NC(=O)C(=O)NCC(O)C)cc1

InChI:

InChI=1/C14H18N2O4/c1-3-8-20-12-6-4-11(5-7-12)16-14(19)13(18)15-9-10(2)17/h3-7,10,17H,1,8-9H2,2H3,(H,15,18)(H,16,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.364 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -2.43082	SlogP: 0.6869	Reactive groups: 0

Topological Properties
Globularity: 0.0133882	Sterimol/B1: 2.538	Sterimol/B2: 3.1198	Sterimol/B3: 3.84604
Sterimol/B4: 3.86942	Sterimol/L: 20.4546

Surface and Volume Properties
Accessible surface: 555.78	Positive charged surface: 349.717	Negative charged surface: 206.063	Volume: 269
Hydrophobic surface: 327.427	Hydrophilic surface: 228.353

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.