MMsINC Database Search


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MMsINC code: MMs02158024

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

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

InChI:

InChI=1/C12H15NO4/c1-2-17-12(16)13-10(11(14)15)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,16)(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9953 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.99235	SlogP: 1.42837	Reactive groups: 0

Topological Properties
Globularity: 0.118361	Sterimol/B1: 3.35122	Sterimol/B2: 3.53798	Sterimol/B3: 3.85757
Sterimol/B4: 7.63387	Sterimol/L: 12.6135

Surface and Volume Properties
Accessible surface: 470.677	Positive charged surface: 292.359	Negative charged surface: 178.318	Volume: 227.5
Hydrophobic surface: 316.61	Hydrophilic surface: 154.067

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

MMs02158025
MAYBRIDGE-ZINC01702633