MMsINC Database Search


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MMsINC code: MMs00799335

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1cccc(C(O)=O)c1C

InChI:

InChI=1/C17H17NO4/c1-3-22-13-9-7-12(8-10-13)16(19)18-15-6-4-5-14(11(15)2)17(20)21/h4-10H,3H2,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6319 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.86233	SlogP: 3.34422	Reactive groups: 0

Topological Properties
Globularity: 0.0111742	Sterimol/B1: 2.5003	Sterimol/B2: 2.72194	Sterimol/B3: 3.36486
Sterimol/B4: 5.51277	Sterimol/L: 18.1473

Surface and Volume Properties
Accessible surface: 545.617	Positive charged surface: 332.485	Negative charged surface: 213.132	Volume: 283.125
Hydrophobic surface: 399.577	Hydrophilic surface: 146.04

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

MMs00799336
CHEMBRIDGE-ZINC04842067