MMsINC Database Search


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MMsINC code: MMs01703710

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1CCC(NC(=O)COc2ccc(cc2)-c2ccccc2)C1=O

InChI:

InChI=1/C18H17NO4/c20-17(19-16-10-11-22-18(16)21)12-23-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3472 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.79299	SlogP: 2.1641	Reactive groups: 0

Topological Properties
Globularity: 0.0146535	Sterimol/B1: 3.27071	Sterimol/B2: 3.51947	Sterimol/B3: 3.69268
Sterimol/B4: 5.19748	Sterimol/L: 19.8937

Surface and Volume Properties
Accessible surface: 579.745	Positive charged surface: 326.887	Negative charged surface: 241.787	Volume: 294.875
Hydrophobic surface: 460.946	Hydrophilic surface: 118.799

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.