MMsINC Database Search


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MMsINC code: MMs00484893

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)C1NCCC1)C(O)=O

InChI:

InChI=1/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6992 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -1.54569	SlogP: 0.25607	Reactive groups: 0

Topological Properties
Globularity: 0.100088	Sterimol/B1: 2.28468	Sterimol/B2: 4.40684	Sterimol/B3: 4.6241
Sterimol/B4: 7.18659	Sterimol/L: 13.3006

Surface and Volume Properties
Accessible surface: 509.335	Positive charged surface: 342.104	Negative charged surface: 167.232	Volume: 261.125
Hydrophobic surface: 317.411	Hydrophilic surface: 191.924

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.