MMsINC Database Search


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MMsINC code: MMs02326878

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O(C)c1cc(ccc1O)CNC(=O)C(O)c1ccccc1

InChI:

InChI=1/C16H17NO4/c1-21-14-9-11(7-8-13(14)18)10-17-16(20)15(19)12-5-3-2-4-6-12/h2-9,15,18-19H,10H2,1H3,(H,17,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6028 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -2.7848	SlogP: 2.1125	Reactive groups: 0

Topological Properties
Globularity: 0.137771	Sterimol/B1: 2.46817	Sterimol/B2: 2.49825	Sterimol/B3: 5.1755
Sterimol/B4: 7.20686	Sterimol/L: 13.5736

Surface and Volume Properties
Accessible surface: 540.226	Positive charged surface: 340.666	Negative charged surface: 199.561	Volume: 274.375
Hydrophobic surface: 399.815	Hydrophilic surface: 140.411

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.