MMsINC Database Search


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MMsINC code: MMs02898508

Type: Neutral
Formula: C₁₄H₁₃NO₅

SMILES:

O(C(=O)c1c(c2n(C=CC=C2)c1C(=O)C)C(OC)=O)C

InChI:

InChI=1/C14H13NO5/c1-8(16)12-11(14(18)20-3)10(13(17)19-2)9-6-4-5-7-15(9)12/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4748 kcal/mol

Physical Properties
Molecular Weight: 275.26 g/mol	logS: -2.00447	SlogP: 1.7614	Reactive groups: 0

Topological Properties
Globularity: 0.052748	Sterimol/B1: 2.56412	Sterimol/B2: 2.97437	Sterimol/B3: 3.26134
Sterimol/B4: 9.48647	Sterimol/L: 12.6391

Surface and Volume Properties
Accessible surface: 478.72	Positive charged surface: 285.661	Negative charged surface: 193.059	Volume: 248.125
Hydrophobic surface: 375.847	Hydrophilic surface: 102.873

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.