MMsINC Database Search


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MMsINC code: MMs02127674

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(CC(OCC)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H15NO4/c1-3-16-12(15)8-17-11-6-4-10(5-7-11)13-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7191 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -2.38009	SlogP: 1.5869	Reactive groups: 1

Topological Properties
Globularity: 0.0125309	Sterimol/B1: 2.53724	Sterimol/B2: 2.56791	Sterimol/B3: 3.05408
Sterimol/B4: 4.70698	Sterimol/L: 18.0197

Surface and Volume Properties
Accessible surface: 495.555	Positive charged surface: 321.035	Negative charged surface: 174.52	Volume: 227.75
Hydrophobic surface: 368.152	Hydrophilic surface: 127.403

Pharmacophoric Properties
Hydrogen bond donors: 1	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.