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MMsINC code: MMs01430641

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

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

InChI:

InChI=1/C12H15NO4/c1-2-13-11(15)8-17-12(16)10-5-3-9(7-14)4-6-10/h3-6,14H,2,7-8H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4413 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -2.03741	SlogP: 0.7382	Reactive groups: 0

Topological Properties
Globularity: 0.0132966	Sterimol/B1: 2.46393	Sterimol/B2: 2.84495	Sterimol/B3: 3.33567
Sterimol/B4: 4.50841	Sterimol/L: 17.4125

Surface and Volume Properties
Accessible surface: 491.785	Positive charged surface: 332.031	Negative charged surface: 159.753	Volume: 229.5
Hydrophobic surface: 313.705	Hydrophilic surface: 178.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.