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MMsINC code: MMs03419951

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(C)c1cc2c(cc(cc2NC(=O)C)C(=O)CCC(O)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.812 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.58718	SlogP: 2.8543	Reactive groups: 0

Topological Properties
Globularity: 0.0136479	Sterimol/B1: 2.19086	Sterimol/B2: 2.46049	Sterimol/B3: 2.49751
Sterimol/B4: 9.95717	Sterimol/L: 16.9626

Surface and Volume Properties
Accessible surface: 562.328	Positive charged surface: 352.499	Negative charged surface: 199.608	Volume: 291.75
Hydrophobic surface: 380.432	Hydrophilic surface: 181.896

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03419952
PUBCHEM-ZINC05856535