MMsINC Database Search


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MMsINC code: MMs00060179

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1ccc(cc1NC(=O)c1ccc(OC(=O)C)cc1)C

InChI:

InChI=1/C17H17NO4/c1-11-4-9-16(21-3)15(10-11)18-17(20)13-5-7-14(8-6-13)22-12(2)19/h4-10H,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5896 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -4.23269	SlogP: 3.18122	Reactive groups: 0

Topological Properties
Globularity: 0.018055	Sterimol/B1: 2.10895	Sterimol/B2: 2.81034	Sterimol/B3: 3.35739
Sterimol/B4: 8.71859	Sterimol/L: 17.3169

Surface and Volume Properties
Accessible surface: 564.402	Positive charged surface: 354.647	Negative charged surface: 209.755	Volume: 287.75
Hydrophobic surface: 483.594	Hydrophilic surface: 80.808

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.