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MMsINC code: MMs02956246

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(CCC)c1ccc(cc1)C(=O)Nc1ccc(O)cc1C(O)=O

InChI:

InChI=1/C17H17NO5/c1-2-9-23-13-6-3-11(4-7-13)16(20)18-15-8-5-12(19)10-14(15)17(21)22/h3-8,10,19H,2,9H2,1H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.199 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.54168	SlogP: 3.1315	Reactive groups: 0

Topological Properties
Globularity: 0.0148488	Sterimol/B1: 2.51028	Sterimol/B2: 3.07483	Sterimol/B3: 4.20414
Sterimol/B4: 6.02135	Sterimol/L: 18.9857

Surface and Volume Properties
Accessible surface: 570.958	Positive charged surface: 355.71	Negative charged surface: 215.248	Volume: 291.5
Hydrophobic surface: 378.752	Hydrophilic surface: 192.206

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02956247
PUBCHEM-ZINC02899869