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MMsINC code: MMs03709147

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

o1c(-c2ccccc2)c(cc1CNC(=O)c1ccc(OC)cc1)C(O)=O

InChI:

InChI=1/C20H17NO5/c1-25-15-9-7-14(8-10-15)19(22)21-12-16-11-17(20(23)24)18(26-16)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9133 kcal/mol

Physical Properties
Molecular Weight: 351.358 g/mol	logS: -5.46544	SlogP: 3.8498	Reactive groups: 0

Topological Properties
Globularity: 0.104803	Sterimol/B1: 2.03952	Sterimol/B2: 5.00302	Sterimol/B3: 5.17734
Sterimol/B4: 7.55984	Sterimol/L: 17.4309

Surface and Volume Properties
Accessible surface: 629.754	Positive charged surface: 383.976	Negative charged surface: 245.778	Volume: 327.5
Hydrophobic surface: 478.831	Hydrophilic surface: 150.923

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

MMs03709148
PUBCHEM-ZINC06405171