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MMsINC code: MMs03756022

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

OC=1C2C(N(CCCC(O)=O)C(=O)c3c2cccc3)=C2C=1C=CC=C2

InChI:

InChI=1/C20H17NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9,17,24H,5,10-11H2,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.676 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -3.64275	SlogP: 3.2966	Reactive groups: 0

Topological Properties
Globularity: 0.124698	Sterimol/B1: 3.19426	Sterimol/B2: 3.4578	Sterimol/B3: 3.66592
Sterimol/B4: 9.21816	Sterimol/L: 15.0834

Surface and Volume Properties
Accessible surface: 557.978	Positive charged surface: 306.423	Negative charged surface: 241.658	Volume: 312.75
Hydrophobic surface: 393.511	Hydrophilic surface: 164.467

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03756023
PUBCHEM-ZINC06476316