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MMsINC code: MMs03956248

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(CC(=O)NC(C)c1ccccc1)CC(O)=O

InChI:

InChI=1/C12H15NO4/c1-9(10-5-3-2-4-6-10)13-11(14)7-17-8-12(15)16/h2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6035 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.9967	SlogP: 1.0605	Reactive groups: 0

Topological Properties
Globularity: 0.0634826	Sterimol/B1: 2.17321	Sterimol/B2: 2.38122	Sterimol/B3: 4.72914
Sterimol/B4: 5.89406	Sterimol/L: 16.4086

Surface and Volume Properties
Accessible surface: 488.306	Positive charged surface: 298.089	Negative charged surface: 190.217	Volume: 228.5
Hydrophobic surface: 315.348	Hydrophilic surface: 172.958

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

MMs03956249
VITASM-ZINC04680917