MMsINC Database Search


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MMsINC code: MMs01587993

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)C(OC(C(=O)NCc1ccccc1)C)=O

InChI:

InChI=1/C18H19NO4/c1-13(17(20)19-12-14-6-4-3-5-7-14)23-18(21)15-8-10-16(22-2)11-9-15/h3-11,13H,12H2,1-2H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0151 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.08467	SlogP: 2.8233	Reactive groups: 0

Topological Properties
Globularity: 0.0453283	Sterimol/B1: 2.27043	Sterimol/B2: 2.78106	Sterimol/B3: 5.23504
Sterimol/B4: 5.67854	Sterimol/L: 20.2678

Surface and Volume Properties
Accessible surface: 610.345	Positive charged surface: 380.435	Negative charged surface: 229.91	Volume: 307.875
Hydrophobic surface: 500.211	Hydrophilic surface: 110.134

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.