MMsINC Database Search


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MMsINC code: MMs00340368

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O1CC(O)C(O)CC1Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C13H17NO4/c1-8(15)9-2-4-10(5-3-9)14-13-6-11(16)12(17)7-18-13/h2-5,11-14,16-17H,6-7H2,1H3/t11-,12+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0659 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -1.46251	SlogP: 0.7693	Reactive groups: 0

Topological Properties
Globularity: 0.0596763	Sterimol/B1: 2.08892	Sterimol/B2: 3.28855	Sterimol/B3: 3.86966
Sterimol/B4: 6.14939	Sterimol/L: 14.8581

Surface and Volume Properties
Accessible surface: 473.899	Positive charged surface: 314.586	Negative charged surface: 159.313	Volume: 238.5
Hydrophobic surface: 322.903	Hydrophilic surface: 150.996

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.