MMsINC Database Search


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MMsINC code: MMs01412128

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C(=O)c1ccc(cc1)C)CC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C18H17NO5/c1-12-7-9-13(10-8-12)17(21)24-11-16(20)19-15-6-4-3-5-14(15)18(22)23-2/h3-10H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5794 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -4.61869	SlogP: 2.57712	Reactive groups: 0

Topological Properties
Globularity: 0.0159586	Sterimol/B1: 2.5189	Sterimol/B2: 3.69545	Sterimol/B3: 5.00163
Sterimol/B4: 5.30604	Sterimol/L: 18.9728

Surface and Volume Properties
Accessible surface: 602.631	Positive charged surface: 378.498	Negative charged surface: 224.133	Volume: 308
Hydrophobic surface: 499.858	Hydrophilic surface: 102.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.