MMsINC Database Search


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MMsINC code: MMs00071439

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

O(C)c1ccccc1CN1CCNC(=O)C1CC(O)=O

InChI:

InChI=1/C14H18N2O4/c1-20-12-5-3-2-4-10(12)9-16-7-6-15-14(19)11(16)8-13(17)18/h2-5,11H,6-9H2,1H3,(H,15,19)(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1288 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -1.50588	SlogP: 0.7367	Reactive groups: 0

Topological Properties
Globularity: 0.165455	Sterimol/B1: 2.55838	Sterimol/B2: 2.7942	Sterimol/B3: 4.46241
Sterimol/B4: 7.12718	Sterimol/L: 11.8202

Surface and Volume Properties
Accessible surface: 480.326	Positive charged surface: 341.034	Negative charged surface: 139.292	Volume: 259.125
Hydrophobic surface: 335.451	Hydrophilic surface: 144.875

Pharmacophoric Properties
Hydrogen bond donors: 3	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.