MMsINC Database Search


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MMsINC code: MMs02401521

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(Cc1ccccc1)C(=O)NC(CC)C(O)=O

InChI:

InChI=1/C12H15NO4/c1-2-10(11(14)15)13-12(16)17-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,16)(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.854 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -2.13265	SlogP: 2.0424	Reactive groups: 0

Topological Properties
Globularity: 0.0568922	Sterimol/B1: 2.15527	Sterimol/B2: 2.92445	Sterimol/B3: 3.70489
Sterimol/B4: 6.47629	Sterimol/L: 14.4286

Surface and Volume Properties
Accessible surface: 484.377	Positive charged surface: 293.528	Negative charged surface: 190.849	Volume: 226.625
Hydrophobic surface: 320.79	Hydrophilic surface: 163.587

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

MMs02401522
NCID-ZINC04762227