MMsINC Database Search


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MMsINC code: MMs02668792

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O(C(=O)c1c2n3c(c1C)c(cc3ccc2)C(OC)=O)C

InChI:

InChI=1/C15H13NO4/c1-8-12(15(18)20-3)11-6-4-5-9-7-10(14(17)19-2)13(8)16(9)11/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.529 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.34672	SlogP: 2.41192	Reactive groups: 0

Topological Properties
Globularity: 0.0328416	Sterimol/B1: 2.01789	Sterimol/B2: 3.00999	Sterimol/B3: 3.27186
Sterimol/B4: 8.24258	Sterimol/L: 15.0411

Surface and Volume Properties
Accessible surface: 491.805	Positive charged surface: 318.589	Negative charged surface: 173.216	Volume: 252.125
Hydrophobic surface: 417.458	Hydrophilic surface: 74.347

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.