MMsINC Database Search


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MMsINC code: MMs02506843

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O1C2C3C4N(C(=O)CC4CC12)C(=O)c1c3cc2OCOc2c1

InChI:

InChI=1/C16H13NO5/c18-12-2-6-1-11-15(22-11)13-7-3-9-10(21-5-20-9)4-8(7)16(19)17(12)14(6)13/h3-4,6,11,13-15H,1-2,5H2/t6-,11+,13+,14+,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0285 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -2.57504	SlogP: 1.0409	Reactive groups: 1

Topological Properties
Globularity: 0.0945205	Sterimol/B1: 2.90907	Sterimol/B2: 3.5152	Sterimol/B3: 4.05569
Sterimol/B4: 5.93824	Sterimol/L: 13.8174

Surface and Volume Properties
Accessible surface: 459.056	Positive charged surface: 287.288	Negative charged surface: 171.768	Volume: 251.75
Hydrophobic surface: 304.677	Hydrophilic surface: 154.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.