MMsINC Database Search


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MMsINC code: MMs03707841

Type: Neutral
Formula: C₁₂H₁₅NO₅

SMILES:

O(C(OCC)=O)c1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C12H15NO5/c1-2-17-12(16)18-9-5-3-8(4-6-9)7-10(13)11(14)15/h3-6,10H,2,7,13H2,1H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0446 kcal/mol

Physical Properties
Molecular Weight: 253.254 g/mol	logS: -1.8573	SlogP: 1.17627	Reactive groups: 0

Topological Properties
Globularity: 0.0303968	Sterimol/B1: 2.85404	Sterimol/B2: 3.09371	Sterimol/B3: 3.55186
Sterimol/B4: 3.67463	Sterimol/L: 17.3348

Surface and Volume Properties
Accessible surface: 491.001	Positive charged surface: 308.961	Negative charged surface: 182.04	Volume: 235.125
Hydrophobic surface: 279.08	Hydrophilic surface: 211.921

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.