MMsINC Database Search


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MMsINC code: MMs00518188

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

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

InChI:

InChI=1/C14H17NO4/c1-9(16)14(15-10(2)17)8-12-4-6-13(7-5-12)19-11(3)18/h4-7,14H,8H2,1-3H3,(H,15,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.032 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -2.29207	SlogP: 1.24807	Reactive groups: 0

Topological Properties
Globularity: 0.0710325	Sterimol/B1: 2.26946	Sterimol/B2: 3.21118	Sterimol/B3: 3.79084
Sterimol/B4: 7.66263	Sterimol/L: 15.1102

Surface and Volume Properties
Accessible surface: 520.014	Positive charged surface: 296.102	Negative charged surface: 223.912	Volume: 258.375
Hydrophobic surface: 404.257	Hydrophilic surface: 115.757

Pharmacophoric Properties
Hydrogen bond donors: 1	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.