MMsINC Database Search


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MMsINC code: MMs00482585

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

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

InChI:

InChI=1/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4695 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -0.91773	SlogP: -0.53723	Reactive groups: 0

Topological Properties
Globularity: 0.14427	Sterimol/B1: 2.33176	Sterimol/B2: 4.4946	Sterimol/B3: 4.61063
Sterimol/B4: 5.93019	Sterimol/L: 12.0645

Surface and Volume Properties
Accessible surface: 454.621	Positive charged surface: 292.005	Negative charged surface: 162.616	Volume: 219.875
Hydrophobic surface: 215.425	Hydrophilic surface: 239.196

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.