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MMsINC code: MMs00533047

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O(C)c1ccc(cc1)C(N1C(=O)c2c(cccc2)C1=O)CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0956 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -3.63077	SlogP: 2.6027	Reactive groups: 0

Topological Properties
Globularity: 0.110823	Sterimol/B1: 2.26303	Sterimol/B2: 4.04123	Sterimol/B3: 4.23626
Sterimol/B4: 8.67328	Sterimol/L: 14.5142

Surface and Volume Properties
Accessible surface: 537.725	Positive charged surface: 311.881	Negative charged surface: 225.844	Volume: 295.625
Hydrophobic surface: 392.41	Hydrophilic surface: 145.315

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00533048
CHEMBLOCK-ZINC02586686