MMsINC Database Search


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MMsINC code: MMs00008832

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)C)C(OCC)=O

InChI:

InChI=1/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2189 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -1.97327	SlogP: 1.00247	Reactive groups: 0

Topological Properties
Globularity: 0.0541815	Sterimol/B1: 2.92928	Sterimol/B2: 3.11196	Sterimol/B3: 3.15916
Sterimol/B4: 7.57339	Sterimol/L: 14.9008

Surface and Volume Properties
Accessible surface: 491.564	Positive charged surface: 322.519	Negative charged surface: 169.046	Volume: 245
Hydrophobic surface: 352.874	Hydrophilic surface: 138.69

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.