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MMsINC code: MMs00932673

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O1C(Cc2c(cc(cc2)C)C1=O)C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H15NO5/c1-10-2-3-12-9-15(24-18(23)14(12)8-10)16(20)19-13-6-4-11(5-7-13)17(21)22/h2-8,15H,9H2,1H3,(H,19,20)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5706 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.39023	SlogP: 2.41339	Reactive groups: 0

Topological Properties
Globularity: 0.0100442	Sterimol/B1: 2.77489	Sterimol/B2: 2.87045	Sterimol/B3: 3.94296
Sterimol/B4: 4.95681	Sterimol/L: 19.1497

Surface and Volume Properties
Accessible surface: 566.803	Positive charged surface: 313.21	Negative charged surface: 253.594	Volume: 293.375
Hydrophobic surface: 373.336	Hydrophilic surface: 193.467

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

MMs00932674
CHEMDIV-ZINC04248133