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MMsINC code: MMs02886939

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(Cc1ccccc1)C(=O)NCC(C(O)=O)C

InChI:

InChI=1/C12H15NO4/c1-9(11(14)15)7-13-12(16)17-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,16)(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.38775 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.68736	SlogP: 1.8999	Reactive groups: 0

Topological Properties
Globularity: 0.0566228	Sterimol/B1: 2.03727	Sterimol/B2: 3.45981	Sterimol/B3: 3.51346
Sterimol/B4: 5.13495	Sterimol/L: 16.5064

Surface and Volume Properties
Accessible surface: 487.937	Positive charged surface: 300.994	Negative charged surface: 186.943	Volume: 225.25
Hydrophobic surface: 314.15	Hydrophilic surface: 173.787

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02886940
PUBCHEM-ZINC02389774