MMsINC Database Search


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MMsINC code: MMs02197120

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O(CC(OCN1C(=O)c2c(cccc2)C1=O)=O)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7092 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.05359	SlogP: 2.17072	Reactive groups: 1

Topological Properties
Globularity: 0.0812197	Sterimol/B1: 2.40785	Sterimol/B2: 2.9923	Sterimol/B3: 5.38227
Sterimol/B4: 6.67396	Sterimol/L: 16.846

Surface and Volume Properties
Accessible surface: 570.849	Positive charged surface: 334.824	Negative charged surface: 236.025	Volume: 296.5
Hydrophobic surface: 457.492	Hydrophilic surface: 113.357

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.